(2R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-phenylpiperidin-1-yl)butanamide

C30H29F7N2O — CID 11843813

IUPAC(2R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-phenylpiperidin-1-yl)butanamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCC(c2ccccc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C30H29F7N2O/c31-26-8-6-23(7-9-26)27(12-15-39-13-10-22(11-14-39)21-4-2-1-3-5-21)28(40)38-19-20-16-24(29(32,33)34)18-25(17-20)30(35,36)37/h1-9,16-18,22,27H,10-15,19H2,(H,38,40)/t27-/m1/s1
InChIKeyTWDSSLGDUOHXCF-HHHXNRCGSA-N
MW566.56 g/mol
LogP7.53
Rot. Bonds8

About (2R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-phenylpiperidin-1-yl)butanamide

(2R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-phenylpiperidin-1-yl)butanamide (PubChem CID 11843813) has the molecular formula C30H29F7N2O and a molecular weight of 566.56 g/mol. Its IUPAC name is (2R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-phenylpiperidin-1-yl)butanamide.

Molecular Properties

Compound Name(2R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-phenylpiperidin-1-yl)butanamide
PubChem CID11843813
Molecular FormulaC30H29F7N2O
Molecular Weight566.56 g/mol
Exact Mass566.22
IUPAC Name(2R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-phenylpiperidin-1-yl)butanamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCC(c2ccccc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C30H29F7N2O/c31-26-8-6-23(7-9-26)27(12-15-39-13-10-22(11-14-39)21-4-2-1-3-5-21)28(40)38-19-20-16-24(29(32,33)34)18-25(17-20)30(35,36)37/h1-9,16-18,22,27H,10-15,19H2,(H,38,40)/t27-/m1/s1
InChIKeyTWDSSLGDUOHXCF-HHHXNRCGSA-N
XLogP7.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.56
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methylbenzamide
CID 14783863
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CID 73659185
N-[(3-Fluorophenyl)methyl]-1-[(1r)-1-Naphthalen-1-Ylethyl]piperidine-4-Carboxamide
CID 73659186
N,N-Diethyl-4-[piperidin-4-ylidene-(3-trifluoromethyl-phenyl)-methyl]-benzamide
CID 10001960
2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(4-isopropyl-piperazin-1-yl)-1-phenyl-cyclohexyl]-propionamide
CID 10210026
2-(3,5-Bis-trifluoromethyl-phenyl)-N-{4-[4-(4-fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cyclohexyl}-propionamide
CID 10258336
2-(3,5-Bis-trifluoromethyl-phenyl)-N-{4-[4-(4-fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cyclohexyl}-isobutyramide
CID 21955222
2-(3,5-Bis-trifluoromethyl-phenyl)-N-{4-[4-(4-fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cyclohexyl}-acetamide
CID 21955298
4-[4-(4-Fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cyclohexanecarboxylic acid [1-(3,5-bis-trifluoromethyl-phenyl)-ethyl]-amide
CID 22293475
1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-phenyl-3,6-dihydro-2H-pyridine-4-carboxamide
CID 23146876
(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
(3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide
CID 57391771

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-phenylpiperidin-1-yl)butanamide?
The IUPAC name of (2R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-phenylpiperidin-1-yl)butanamide (CID 11843813) is (2R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-phenylpiperidin-1-yl)butanamide.
What is the SMILES notation for (2R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-phenylpiperidin-1-yl)butanamide?
The canonical SMILES for (2R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-phenylpiperidin-1-yl)butanamide is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCC(c2ccccc2)CC1)c1ccc(F)cc1.
What is the InChIKey of (2R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-phenylpiperidin-1-yl)butanamide?
The InChIKey is TWDSSLGDUOHXCF-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H29F7N2O/c31-26-8-6-23(7-9-26)27(12-15-39-13-10-22(11-14-39)21-4-2-1-3-5-21)28(40)38-19-20-16-24(29(32,33)34)18-25(17-20)30(35,36)37/h1-9,16-18,22,27H,10-15,19H2,(H,38,40)/t27-/m1/s1.
What are the key properties of (2R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-phenylpiperidin-1-yl)butanamide?
(2R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-phenylpiperidin-1-yl)butanamide has a molecular weight of 566.56 g/mol, XLogP of 7.53, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-phenylpiperidin-1-yl)butanamide is sourced from PubChem (CID 11843813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).