(3R)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;4-[[N-(3-methylbutyl)-3-[(3R)-5-methyl-2-oxohexan-3-yl]-5-[4-(trifluoromethyl)phenyl]anilino]methyl]benzonitrile;4-[[3-[(3R)-5-methyl-2-oxohexan-3-yl]-5-[4-(trifluoromethyl)phenyl]anilino]methyl]benzonitrile

C90H90F15N5O3 — CID 90940808

IUPAC(3R)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;4-[[N-(3-methylbutyl)-3-[(3R)-5-methyl-2-oxohexan-3-yl]-5-[4-(trifluoromethyl)phenyl]anilino]methyl]benzonitrile;4-[[3-[(3R)-5-methyl-2-oxohexan-3-yl]-5-[4-(trifluoromethyl)phenyl]anilino]methyl]benzonitrile
SMILESCC(=O)[C@H](CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N(CCC(C)C)Cc2ccc(C#N)cc2)c1.CC(=O)[C@H](CC(C)C)c1cc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(-c2ccc(C(F)(F)F)cc2)c1.CC(=O)[C@H](CC(C)C)c1cc(NCc2ccc(C#N)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C33H37F3N2O.C29H26F9NO.C28H27F3N2O/c1-22(2)14-15-38(21-26-8-6-25(20-37)7-9-26)31-18-28(27-10-12-30(13-11-27)33(34,35)36)17-29(19-31)32(24(5)39)16-23(3)4;1-16(2)8-26(17(3)40)21-11-20(19-4-6-22(7-5-19)27(30,31)32)12-25(13-21)39-15-18-9-23(28(33,34)35)14-24(10-18)29(36,37)38;1-18(2)12-27(19(3)34)24-13-23(22-8-10-25(11-9-22)28(29,30)31)14-26(15-24)33-17-21-6-4-20(16-32)5-7-21/h6-13,17-19,22-23,32H,14-16,21H2,1-5H3;4-7,9-14,16,26,39H,8,15H2,1-3H3;4-11,13-15,18,27,33H,12,17H2,1-3H3/t32-;26-;27-/m000/s1
InChIKeyDFRDLLVVAUNWDS-ZVWFAHSGSA-N
MW1574.71 g/mol
LogP26.33
Rot. Bonds27

About (3R)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;4-[[N-(3-methylbutyl)-3-[(3R)-5-methyl-2-oxohexan-3-yl]-5-[4-(trifluoromethyl)phenyl]anilino]methyl]benzonitrile;4-[[3-[(3R)-5-methyl-2-oxohexan-3-yl]-5-[4-(trifluoromethyl)phenyl]anilino]methyl]benzonitrile

(3R)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;4-[[N-(3-methylbutyl)-3-[(3R)-5-methyl-2-oxohexan-3-yl]-5-[4-(trifluoromethyl)phenyl]anilino]methyl]benzonitrile;4-[[3-[(3R)-5-methyl-2-oxohexan-3-yl]-5-[4-(trifluoromethyl)phenyl]anilino]methyl]benzonitrile (PubChem CID 90940808) has the molecular formula C90H90F15N5O3 and a molecular weight of 1574.71 g/mol. Its IUPAC name is (3R)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;4-[[N-(3-methylbutyl)-3-[(3R)-5-methyl-2-oxohexan-3-yl]-5-[4-(trifluoromethyl)phenyl]anilino]methyl]benzonitrile;4-[[3-[(3R)-5-methyl-2-oxohexan-3-yl]-5-[4-(trifluoromethyl)phenyl]anilino]methyl]benzonitrile.

Molecular Properties

Compound Name(3R)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;4-[[N-(3-methylbutyl)-3-[(3R)-5-methyl-2-oxohexan-3-yl]-5-[4-(trifluoromethyl)phenyl]anilino]methyl]benzonitrile;4-[[3-[(3R)-5-methyl-2-oxohexan-3-yl]-5-[4-(trifluoromethyl)phenyl]anilino]methyl]benzonitrile
PubChem CID90940808
Molecular FormulaC90H90F15N5O3
Molecular Weight1574.71 g/mol
Exact Mass1573.68
IUPAC Name(3R)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;4-[[N-(3-methylbutyl)-3-[(3R)-5-methyl-2-oxohexan-3-yl]-5-[4-(trifluoromethyl)phenyl]anilino]methyl]benzonitrile;4-[[3-[(3R)-5-methyl-2-oxohexan-3-yl]-5-[4-(trifluoromethyl)phenyl]anilino]methyl]benzonitrile
SMILESCC(=O)[C@H](CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N(CCC(C)C)Cc2ccc(C#N)cc2)c1.CC(=O)[C@H](CC(C)C)c1cc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(-c2ccc(C(F)(F)F)cc2)c1.CC(=O)[C@H](CC(C)C)c1cc(NCc2ccc(C#N)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C33H37F3N2O.C29H26F9NO.C28H27F3N2O/c1-22(2)14-15-38(21-26-8-6-25(20-37)7-9-26)31-18-28(27-10-12-30(13-11-27)33(34,35)36)17-29(19-31)32(24(5)39)16-23(3)4;1-16(2)8-26(17(3)40)21-11-20(19-4-6-22(7-5-19)27(30,31)32)12-25(13-21)39-15-18-9-23(28(33,34)35)14-24(10-18)29(36,37)38;1-18(2)12-27(19(3)34)24-13-23(22-8-10-25(11-9-22)28(29,30)31)14-26(15-24)33-17-21-6-4-20(16-32)5-7-21/h6-13,17-19,22-23,32H,14-16,21H2,1-5H3;4-7,9-14,16,26,39H,8,15H2,1-3H3;4-11,13-15,18,27,33H,12,17H2,1-3H3/t32-;26-;27-/m000/s1
InChIKeyDFRDLLVVAUNWDS-ZVWFAHSGSA-N
XLogP26.33
TPSA126.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001574.71
LogP ≤ 526.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;4-[[N-(3-methylbutyl)-3-[(3R)-5-methyl-2-oxohexan-3-yl]-5-[4-(trifluoromethyl)phenyl]anilino]methyl]benzonitrile;4-[[3-[(3R)-5-methyl-2-oxohexan-3-yl]-5-[4-(trifluoromethyl)phenyl]anilino]methyl]benzonitrile with MolForge

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Related Compounds

3-[3-[(4-tert-butylphenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;(3R)-3-[3-[(3,5-difluorophenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one
CID 90920760
methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate
CID 76587707
3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one
CID 59004721
5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one
CID 59004784
(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
(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
2-[3-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004792
2-[3-[[(4-fluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 162543167
4-methyl-2-[3-[N-pentan-2-yl-3-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 142792946
3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-chloro-3-fluorophenyl)phenyl]-5-methylhexan-2-one
CID 59004802
3-[3-[(5-chloro-2-pyridinyl)-(2-methylpropyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;(3R)-3-[3-[[(3,4-difluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(4-isocyano-N-methylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-(N-methyl-4-propan-2-ylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one
CID 157195225

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;4-[[N-(3-methylbutyl)-3-[(3R)-5-methyl-2-oxohexan-3-yl]-5-[4-(trifluoromethyl)phenyl]anilino]methyl]benzonitrile;4-[[3-[(3R)-5-methyl-2-oxohexan-3-yl]-5-[4-(trifluoromethyl)phenyl]anilino]methyl]benzonitrile?
The IUPAC name of (3R)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;4-[[N-(3-methylbutyl)-3-[(3R)-5-methyl-2-oxohexan-3-yl]-5-[4-(trifluoromethyl)phenyl]anilino]methyl]benzonitrile;4-[[3-[(3R)-5-methyl-2-oxohexan-3-yl]-5-[4-(trifluoromethyl)phenyl]anilino]methyl]benzonitrile (CID 90940808) is (3R)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;4-[[N-(3-methylbutyl)-3-[(3R)-5-methyl-2-oxohexan-3-yl]-5-[4-(trifluoromethyl)phenyl]anilino]methyl]benzonitrile;4-[[3-[(3R)-5-methyl-2-oxohexan-3-yl]-5-[4-(trifluoromethyl)phenyl]anilino]methyl]benzonitrile.
What is the SMILES notation for (3R)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;4-[[N-(3-methylbutyl)-3-[(3R)-5-methyl-2-oxohexan-3-yl]-5-[4-(trifluoromethyl)phenyl]anilino]methyl]benzonitrile;4-[[3-[(3R)-5-methyl-2-oxohexan-3-yl]-5-[4-(trifluoromethyl)phenyl]anilino]methyl]benzonitrile?
The canonical SMILES for (3R)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;4-[[N-(3-methylbutyl)-3-[(3R)-5-methyl-2-oxohexan-3-yl]-5-[4-(trifluoromethyl)phenyl]anilino]methyl]benzonitrile;4-[[3-[(3R)-5-methyl-2-oxohexan-3-yl]-5-[4-(trifluoromethyl)phenyl]anilino]methyl]benzonitrile is CC(=O)[C@H](CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N(CCC(C)C)Cc2ccc(C#N)cc2)c1.CC(=O)[C@H](CC(C)C)c1cc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(-c2ccc(C(F)(F)F)cc2)c1.CC(=O)[C@H](CC(C)C)c1cc(NCc2ccc(C#N)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of (3R)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;4-[[N-(3-methylbutyl)-3-[(3R)-5-methyl-2-oxohexan-3-yl]-5-[4-(trifluoromethyl)phenyl]anilino]methyl]benzonitrile;4-[[3-[(3R)-5-methyl-2-oxohexan-3-yl]-5-[4-(trifluoromethyl)phenyl]anilino]methyl]benzonitrile?
The InChIKey is DFRDLLVVAUNWDS-ZVWFAHSGSA-N. The full InChI is InChI=1S/C33H37F3N2O.C29H26F9NO.C28H27F3N2O/c1-22(2)14-15-38(21-26-8-6-25(20-37)7-9-26)31-18-28(27-10-12-30(13-11-27)33(34,35)36)17-29(19-31)32(24(5)39)16-23(3)4;1-16(2)8-26(17(3)40)21-11-20(19-4-6-22(7-5-19)27(30,31)32)12-25(13-21)39-15-18-9-23(28(33,34)35)14-24(10-18)29(36,37)38;1-18(2)12-27(19(3)34)24-13-23(22-8-10-25(11-9-22)28(29,30)31)14-26(15-24)33-17-21-6-4-20(16-32)5-7-21/h6-13,17-19,22-23,32H,14-16,21H2,1-5H3;4-7,9-14,16,26,39H,8,15H2,1-3H3;4-11,13-15,18,27,33H,12,17H2,1-3H3/t32-;26-;27-/m000/s1.
What are the key properties of (3R)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;4-[[N-(3-methylbutyl)-3-[(3R)-5-methyl-2-oxohexan-3-yl]-5-[4-(trifluoromethyl)phenyl]anilino]methyl]benzonitrile;4-[[3-[(3R)-5-methyl-2-oxohexan-3-yl]-5-[4-(trifluoromethyl)phenyl]anilino]methyl]benzonitrile?
(3R)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;4-[[N-(3-methylbutyl)-3-[(3R)-5-methyl-2-oxohexan-3-yl]-5-[4-(trifluoromethyl)phenyl]anilino]methyl]benzonitrile;4-[[3-[(3R)-5-methyl-2-oxohexan-3-yl]-5-[4-(trifluoromethyl)phenyl]anilino]methyl]benzonitrile has a molecular weight of 1574.71 g/mol, XLogP of 26.33, 27 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;4-[[N-(3-methylbutyl)-3-[(3R)-5-methyl-2-oxohexan-3-yl]-5-[4-(trifluoromethyl)phenyl]anilino]methyl]benzonitrile;4-[[3-[(3R)-5-methyl-2-oxohexan-3-yl]-5-[4-(trifluoromethyl)phenyl]anilino]methyl]benzonitrile is sourced from PubChem (CID 90940808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).