trans-(1R,3R)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)cyclopentane-1-carboxamide

C29H33F5N2O — CID 10229781

IUPACtrans-(1R,3R)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)cyclopentane-1-carboxamide
SMILESC=C(C)C[C@]1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C29H33F5N2O/c1-19(2)16-28(27(37)35-18-20-13-23(29(32,33)34)15-25(31)14-20)10-7-26(17-28)36-11-8-22(9-12-36)21-3-5-24(30)6-4-21/h3-6,13-15,22,26H,1,7-12,16-18H2,2H3,(H,35,37)/t26-,28-/m1/s1
InChIKeyVUEQHSQFVLUECK-IXCJQBJRSA-N
MW520.59 g/mol
LogP6.98
Rot. Bonds7

About trans-(1R,3R)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)cyclopentane-1-carboxamide

trans-(1R,3R)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)cyclopentane-1-carboxamide (PubChem CID 10229781) has the molecular formula C29H33F5N2O and a molecular weight of 520.59 g/mol. Its IUPAC name is trans-(1R,3R)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)cyclopentane-1-carboxamide
PubChem CID10229781
Molecular FormulaC29H33F5N2O
Molecular Weight520.59 g/mol
Exact Mass520.25
IUPAC Nametrans-(1R,3R)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)cyclopentane-1-carboxamide
SMILESC=C(C)C[C@]1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C29H33F5N2O/c1-19(2)16-28(27(37)35-18-20-13-23(29(32,33)34)15-25(31)14-20)10-7-26(17-28)36-11-8-22(9-12-36)21-3-5-24(30)6-4-21/h3-6,13-15,22,26H,1,7-12,16-18H2,2H3,(H,35,37)/t26-,28-/m1/s1
InChIKeyVUEQHSQFVLUECK-IXCJQBJRSA-N
XLogP6.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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
(3S,4S)-1-[amino(oxo)acetyl]-N-{(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 25027805
(1S,3R)-N-(3,5-bis(trifluoro methyl)benzyl)-1-isopropyl-3-(3-methyltetrahydro-2H-pyran-4-ylamino)cyclopentanecarboxamide
CID 44593562
(3S,4S)-1-[amino(oxo)acetyl]-N-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 57402221
(4R,5R)-5-amino-1-benzyl-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 16204463
N-benzyl-4-phenyl-1-[4-(propan-2-yl)cyclohexyl]piperidine-4-carboxamide
CID 24776412
4-[4-(4-Fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cyclohexanecarboxylic acid 3,5-bis-trifluoromethyl-benzylamide
CID 10483816
N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxamide
CID 44294291
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
(1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-1-isopropyl-3-(3-(trifluoromethyl)tetrahydro-2H-pyran-4-ylamino)cyclopentanecarboxamide
CID 44573649

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)cyclopentane-1-carboxamide (CID 10229781) is trans-(1R,3R)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)cyclopentane-1-carboxamide is C=C(C)C[C@]1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)C1.
What is the InChIKey of trans-(1R,3R)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)cyclopentane-1-carboxamide?
The InChIKey is VUEQHSQFVLUECK-IXCJQBJRSA-N. The full InChI is InChI=1S/C29H33F5N2O/c1-19(2)16-28(27(37)35-18-20-13-23(29(32,33)34)15-25(31)14-20)10-7-26(17-28)36-11-8-22(9-12-36)21-3-5-24(30)6-4-21/h3-6,13-15,22,26H,1,7-12,16-18H2,2H3,(H,35,37)/t26-,28-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)cyclopentane-1-carboxamide?
trans-(1R,3R)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)cyclopentane-1-carboxamide has a molecular weight of 520.59 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 10229781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).