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

C79H95F12N3O3 — CID 91370234

IUPAC3-[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
SMILESCC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N2CCC(C(F)(F)F)CC2)c1.CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N2CCCCC2C)c1.CCC1CCCCN1c1cc(-c2ccc(C(F)(F)F)cc2)cc(C(CC(C)C)C(C)=O)c1
InChIInChI=1S/C27H34F3NO.C26H29F6NO.C26H32F3NO/c1-5-24-8-6-7-13-31(24)25-16-21(20-9-11-23(12-10-20)27(28,29)30)15-22(17-25)26(19(4)32)14-18(2)3;1-16(2)12-24(17(3)34)20-13-19(18-4-6-21(7-5-18)25(27,28)29)14-23(15-20)33-10-8-22(9-11-33)26(30,31)32;1-17(2)13-25(19(4)31)22-14-21(20-8-10-23(11-9-20)26(27,28)29)15-24(16-22)30-12-6-5-7-18(30)3/h9-12,15-18,24,26H,5-8,13-14H2,1-4H3;4-7,13-16,22,24H,8-12H2,1-3H3;8-11,14-18,25H,5-7,12-13H2,1-4H3
InChIKeyOGABHPLOOQTFAM-UHFFFAOYSA-N
MW1362.62 g/mol
LogP23.20
Rot. Bonds19

About 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

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 (PubChem CID 91370234) has the molecular formula C79H95F12N3O3 and a molecular weight of 1362.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID91370234
Molecular FormulaC79H95F12N3O3
Molecular Weight1362.62 g/mol
Exact Mass1361.72
IUPAC Name3-[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
SMILESCC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N2CCC(C(F)(F)F)CC2)c1.CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N2CCCCC2C)c1.CCC1CCCCN1c1cc(-c2ccc(C(F)(F)F)cc2)cc(C(CC(C)C)C(C)=O)c1
InChIInChI=1S/C27H34F3NO.C26H29F6NO.C26H32F3NO/c1-5-24-8-6-7-13-31(24)25-16-21(20-9-11-23(12-10-20)27(28,29)30)15-22(17-25)26(19(4)32)14-18(2)3;1-16(2)12-24(17(3)34)20-13-19(18-4-6-21(7-5-18)25(27,28)29)14-23(15-20)33-10-8-22(9-11-33)26(30,31)32;1-17(2)13-25(19(4)31)22-14-21(20-8-10-23(11-9-20)26(27,28)29)15-24(16-22)30-12-6-5-7-18(30)3/h9-12,15-18,24,26H,5-8,13-14H2,1-4H3;4-7,13-16,22,24H,8-12H2,1-3H3;8-11,14-18,25H,5-7,12-13H2,1-4H3
InChIKeyOGABHPLOOQTFAM-UHFFFAOYSA-N
XLogP23.20
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001362.62
LogP ≤ 523.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 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
3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one
CID 59004721
(2R)-4-methyl-2-[3-[2-(2-phenylethyl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pent-3-enoic acid
CID 162586476
(2S)-2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 52939724
3-[3-(2,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one
CID 59004740
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
4-methyl-2-[3-(2-methylpiperidin-1-yl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid
CID 174629347
(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
(2R)-4-methyl-2-[3-piperidin-3-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 70264541
4-methyl-2-[3-[(2S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 163667652
methyl 4-methyl-2-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
CID 66698265
2-[3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 25271447

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N2CCC(C(F)(F)F)CC2)c1.CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N2CCCCC2C)c1.CCC1CCCCN1c1cc(-c2ccc(C(F)(F)F)cc2)cc(C(CC(C)C)C(C)=O)c1.
What is the InChIKey of 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?
The InChIKey is OGABHPLOOQTFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3NO.C26H29F6NO.C26H32F3NO/c1-5-24-8-6-7-13-31(24)25-16-21(20-9-11-23(12-10-20)27(28,29)30)15-22(17-25)26(19(4)32)14-18(2)3;1-16(2)12-24(17(3)34)20-13-19(18-4-6-21(7-5-18)25(27,28)29)14-23(15-20)33-10-8-22(9-11-33)26(30,31)32;1-17(2)13-25(19(4)31)22-14-21(20-8-10-23(11-9-20)26(27,28)29)15-24(16-22)30-12-6-5-7-18(30)3/h9-12,15-18,24,26H,5-8,13-14H2,1-4H3;4-7,13-16,22,24H,8-12H2,1-3H3;8-11,14-18,25H,5-7,12-13H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 1362.62 g/mol, XLogP of 23.20, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91370234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).