N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide

C29H31F7N2O — CID 10231183

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(C2CC2)CCC(N2CCC(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C29H31F7N2O/c30-24-5-1-19(2-6-24)20-8-11-38(12-9-20)25-7-10-27(16-25,21-3-4-21)26(39)37-17-18-13-22(28(31,32)33)15-23(14-18)29(34,35)36/h1-2,5-6,13-15,20-21,25H,3-4,7-12,16-17H2,(H,37,39)
InChIKeyJNFGGMPMDNUYJW-UHFFFAOYSA-N
MW556.57 g/mol
LogP7.31
Rot. Bonds6

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide (PubChem CID 10231183) has the molecular formula C29H31F7N2O and a molecular weight of 556.57 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide
PubChem CID10231183
Molecular FormulaC29H31F7N2O
Molecular Weight556.57 g/mol
Exact Mass556.23
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(C2CC2)CCC(N2CCC(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C29H31F7N2O/c30-24-5-1-19(2-6-24)20-8-11-38(12-9-20)25-7-10-27(16-25,21-3-4-21)26(39)37-17-18-13-22(28(31,32)33)15-23(14-18)29(34,35)36/h1-2,5-6,13-15,20-21,25H,3-4,7-12,16-17H2,(H,37,39)
InChIKeyJNFGGMPMDNUYJW-UHFFFAOYSA-N
XLogP7.31
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.57
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-(4-Fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cyclohexanecarboxylic acid [1-(3,5-bis-trifluoromethyl-phenyl)-ethyl]-amide
CID 22293475
(4R,5R)-5-amino-1-benzyl-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 16204463
4-[4-(4-Fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cyclohexanecarboxylic acid 3,5-bis-trifluoromethyl-benzylamide
CID 10483816
trans-(1S,3R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1S,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-propan-2-ylcyclopentane-1-carboxamide
CID 44425645
trans-(1R,3R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-methylpropyl)-3-[(1S,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide
CID 44425647
trans-(1S,3R)-1-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1S,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide
CID 44425652
(2S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-(4-fluorophenyl)-4-(4-phenylpiperidin-1-yl)butanamide
CID 9873546
(1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-3-(4-(4-fluorophenyl)piperidin-1-yl)-1-(2-hydroxypropan-2-yl)cyclopentanecarboxamide
CID 10144709
4-(4-Fluoro-phenyl)-8-[1-(4-fluoro-phenyl)-cyclohexyl]-2,8-diaza-spiro[4.5]decan-1-one
CID 11189444
Rac-8-[1-(4-fluoro-phenyl)-cyclohexyl]-4-(4-trifluoromethyl-phenyl)-2,8-diaza-spiro[4.5]decan-1-one
CID 11202309
(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)cyclopentane-1-carboxamide
CID 11295434
(1S,3R)-3-(benzylamino)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide
CID 11397616

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide (CID 10231183) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(C2CC2)CCC(N2CCC(c3ccc(F)cc3)CC2)C1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide?
The InChIKey is JNFGGMPMDNUYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F7N2O/c30-24-5-1-19(2-6-24)20-8-11-38(12-9-20)25-7-10-27(16-25,21-3-4-21)26(39)37-17-18-13-22(28(31,32)33)15-23(14-18)29(34,35)36/h1-2,5-6,13-15,20-21,25H,3-4,7-12,16-17H2,(H,37,39).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide has a molecular weight of 556.57 g/mol, XLogP of 7.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 10231183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).