3-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[1-(3-methylbutyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[1-(4-methylpentyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]phenyl]hexan-2-one

C124H148F17N5O4 — CID 90877142

IUPAC3-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[1-(3-methylbutyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[1-(4-methylpentyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]phenyl]hexan-2-one
SMILESCC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCN(CCC(C)C)CC2)c1.CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCN(CCCC(C)C)CC2)c1.CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1.CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N2CCN(c3ccc(F)c(F)c3)CC2)c1
InChIInChI=1S/C33H35F6NO.C31H42F3NO.C30H31F5N2O.C30H40F3NO/c1-21(2)16-31(22(3)41)28-18-26(24-6-10-30(11-7-24)33(37,38)39)17-27(19-28)25-12-14-40(15-13-25)20-23-4-8-29(9-5-23)32(34,35)36;1-21(2)7-6-14-35-15-12-25(13-16-35)27-18-26(24-8-10-29(11-9-24)31(32,33)34)19-28(20-27)30(23(5)36)17-22(3)4;1-19(2)14-27(20(3)38)23-15-22(21-4-6-24(7-5-21)30(33,34)35)16-26(17-23)37-12-10-36(11-13-37)25-8-9-28(31)29(32)18-25;1-20(2)10-13-34-14-11-24(12-15-34)26-17-25(23-6-8-28(9-7-23)30(31,32)33)18-27(19-26)29(22(5)35)16-21(3)4/h4-11,17-19,21,25,31H,12-16,20H2,1-3H3;8-11,18-22,25,30H,6-7,12-17H2,1-5H3;4-9,15-19,27H,10-14H2,1-3H3;6-9,17-21,24,29H,10-16H2,1-5H3
InChIKeyHGPJTIURRUJTGB-UHFFFAOYSA-N
MW2095.54 g/mol
LogP34.21
Rot. Bonds34

About 3-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[1-(3-methylbutyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[1-(4-methylpentyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]phenyl]hexan-2-one

3-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[1-(3-methylbutyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[1-(4-methylpentyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]phenyl]hexan-2-one (PubChem CID 90877142) has the molecular formula C124H148F17N5O4 and a molecular weight of 2095.54 g/mol. Its IUPAC name is 3-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[1-(3-methylbutyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[1-(4-methylpentyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]phenyl]hexan-2-one.

Molecular Properties

Compound Name3-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[1-(3-methylbutyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[1-(4-methylpentyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]phenyl]hexan-2-one
PubChem CID90877142
Molecular FormulaC124H148F17N5O4
Molecular Weight2095.54 g/mol
Exact Mass2094.13
IUPAC Name3-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[1-(3-methylbutyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[1-(4-methylpentyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]phenyl]hexan-2-one
SMILESCC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCN(CCC(C)C)CC2)c1.CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCN(CCCC(C)C)CC2)c1.CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1.CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N2CCN(c3ccc(F)c(F)c3)CC2)c1
InChIInChI=1S/C33H35F6NO.C31H42F3NO.C30H31F5N2O.C30H40F3NO/c1-21(2)16-31(22(3)41)28-18-26(24-6-10-30(11-7-24)33(37,38)39)17-27(19-28)25-12-14-40(15-13-25)20-23-4-8-29(9-5-23)32(34,35)36;1-21(2)7-6-14-35-15-12-25(13-16-35)27-18-26(24-8-10-29(11-9-24)31(32,33)34)19-28(20-27)30(23(5)36)17-22(3)4;1-19(2)14-27(20(3)38)23-15-22(21-4-6-24(7-5-21)30(33,34)35)16-26(17-23)37-12-10-36(11-13-37)25-8-9-28(31)29(32)18-25;1-20(2)10-13-34-14-11-24(12-15-34)26-17-25(23-6-8-28(9-7-23)30(31,32)33)18-27(19-26)29(22(5)35)16-21(3)4/h4-11,17-19,21,25,31H,12-16,20H2,1-3H3;8-11,18-22,25,30H,6-7,12-17H2,1-5H3;4-9,15-19,27H,10-14H2,1-3H3;6-9,17-21,24,29H,10-16H2,1-5H3
InChIKeyHGPJTIURRUJTGB-UHFFFAOYSA-N
XLogP34.21
TPSA84.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds34
Heavy Atoms150
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002095.54
LogP ≤ 534.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[1-(3-methylbutyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[1-(4-methylpentyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]phenyl]hexan-2-one with MolForge

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Related Compounds

4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pentanoic acid
CID 25267637
2-[3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 25271447
5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one
CID 59004784
2-[3-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 25269764
3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one
CID 59004721
2-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 25267284
4-methyl-2-[3-[(2S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 163667652
(3R)-3-[3-(3,5-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;(3S)-3-[3-(3,5-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;(3S)-5-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;(3R)-5-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one
CID 158391203
3-[3-(2-ethylpiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-(2-methylpiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]phenyl]hexan-2-one
CID 91370234
methyl 4-methyl-2-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
CID 66698265
3-[3-(2,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one
CID 59004740
(2R)-4-methyl-2-[3-piperidin-3-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 70264541

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[1-(3-methylbutyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[1-(4-methylpentyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]phenyl]hexan-2-one?
The IUPAC name of 3-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[1-(3-methylbutyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[1-(4-methylpentyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]phenyl]hexan-2-one (CID 90877142) is 3-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[1-(3-methylbutyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[1-(4-methylpentyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]phenyl]hexan-2-one.
What is the SMILES notation for 3-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[1-(3-methylbutyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[1-(4-methylpentyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]phenyl]hexan-2-one?
The canonical SMILES for 3-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[1-(3-methylbutyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[1-(4-methylpentyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]phenyl]hexan-2-one is CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCN(CCC(C)C)CC2)c1.CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCN(CCCC(C)C)CC2)c1.CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1.CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N2CCN(c3ccc(F)c(F)c3)CC2)c1.
What is the InChIKey of 3-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[1-(3-methylbutyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[1-(4-methylpentyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]phenyl]hexan-2-one?
The InChIKey is HGPJTIURRUJTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F6NO.C31H42F3NO.C30H31F5N2O.C30H40F3NO/c1-21(2)16-31(22(3)41)28-18-26(24-6-10-30(11-7-24)33(37,38)39)17-27(19-28)25-12-14-40(15-13-25)20-23-4-8-29(9-5-23)32(34,35)36;1-21(2)7-6-14-35-15-12-25(13-16-35)27-18-26(24-8-10-29(11-9-24)31(32,33)34)19-28(20-27)30(23(5)36)17-22(3)4;1-19(2)14-27(20(3)38)23-15-22(21-4-6-24(7-5-21)30(33,34)35)16-26(17-23)37-12-10-36(11-13-37)25-8-9-28(31)29(32)18-25;1-20(2)10-13-34-14-11-24(12-15-34)26-17-25(23-6-8-28(9-7-23)30(31,32)33)18-27(19-26)29(22(5)35)16-21(3)4/h4-11,17-19,21,25,31H,12-16,20H2,1-3H3;8-11,18-22,25,30H,6-7,12-17H2,1-5H3;4-9,15-19,27H,10-14H2,1-3H3;6-9,17-21,24,29H,10-16H2,1-5H3.
What are the key properties of 3-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[1-(3-methylbutyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[1-(4-methylpentyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]phenyl]hexan-2-one?
3-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[1-(3-methylbutyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[1-(4-methylpentyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]phenyl]hexan-2-one has a molecular weight of 2095.54 g/mol, XLogP of 34.21, 34 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[1-(3-methylbutyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[1-(4-methylpentyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]phenyl]hexan-2-one is sourced from PubChem (CID 90877142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).