(3S,6R)-1-[(3,5-dimethoxyphenyl)methyl]-6-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide

C29H31F3N2O3 — CID 92984856

IUPAC(3S,6R)-1-[(3,5-dimethoxyphenyl)methyl]-6-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESCOc1cc(CN2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)CC[C@@H]2c2ccccc2)cc(OC)c1
InChIInChI=1S/C29H31F3N2O3/c1-36-25-14-21(15-26(16-25)37-2)18-34-19-23(11-12-27(34)22-8-4-3-5-9-22)28(35)33-17-20-7-6-10-24(13-20)29(30,31)32/h3-10,13-16,23,27H,11-12,17-19H2,1-2H3,(H,33,35)/t23-,27+/m0/s1
InChIKeyGQFCRXRYAJLBCZ-WNCULLNHSA-N
MW512.57 g/mol
LogP5.99
Rot. Bonds8

About (3S,6R)-1-[(3,5-dimethoxyphenyl)methyl]-6-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide

(3S,6R)-1-[(3,5-dimethoxyphenyl)methyl]-6-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 92984856) has the molecular formula C29H31F3N2O3 and a molecular weight of 512.57 g/mol. Its IUPAC name is (3S,6R)-1-[(3,5-dimethoxyphenyl)methyl]-6-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6R)-1-[(3,5-dimethoxyphenyl)methyl]-6-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
PubChem CID92984856
Molecular FormulaC29H31F3N2O3
Molecular Weight512.57 g/mol
Exact Mass512.23
IUPAC Name(3S,6R)-1-[(3,5-dimethoxyphenyl)methyl]-6-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESCOc1cc(CN2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)CC[C@@H]2c2ccccc2)cc(OC)c1
InChIInChI=1S/C29H31F3N2O3/c1-36-25-14-21(15-26(16-25)37-2)18-34-19-23(11-12-27(34)22-8-4-3-5-9-22)28(35)33-17-20-7-6-10-24(13-20)29(30,31)32/h3-10,13-16,23,27H,11-12,17-19H2,1-2H3,(H,33,35)/t23-,27+/m0/s1
InChIKeyGQFCRXRYAJLBCZ-WNCULLNHSA-N
XLogP5.99
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,6R)-1-[(3,5-dimethoxyphenyl)methyl]-6-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide with MolForge

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Related Compounds

(3R,6S)-1-[(3-methoxyphenyl)methyl]-6-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 129426509
(3S,6S)-N-[2-(4-methoxyphenyl)ethyl]-1-[(3-methoxyphenyl)methyl]-6-phenylpiperidine-3-carboxamide
CID 92984850
(3S,6S)-1-benzyl-N-(cyclopropylmethyl)-6-phenylpiperidine-3-carboxamide
CID 98754943
1-(4-methoxyphenyl)-5-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 46109930
N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine;oxalic acid
CID 17367770
1-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 74645148
1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 3666556
1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-6-phenylpiperidine-3-carboxamide
CID 67246912
(3S)-1-(3-phenoxypyrazin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 92897302
(3R,6R)-1-[(4-fluorophenyl)methyl]-6-phenyl-N-(2-phenylethyl)piperidine-3-carboxamide
CID 92984791
N-[[3-(methoxymethyl)phenyl]methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 47041524
N-[(4-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide
CID 50804362

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-1-[(3,5-dimethoxyphenyl)methyl]-6-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3S,6R)-1-[(3,5-dimethoxyphenyl)methyl]-6-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide (CID 92984856) is (3S,6R)-1-[(3,5-dimethoxyphenyl)methyl]-6-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S,6R)-1-[(3,5-dimethoxyphenyl)methyl]-6-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S,6R)-1-[(3,5-dimethoxyphenyl)methyl]-6-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide is COc1cc(CN2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)CC[C@@H]2c2ccccc2)cc(OC)c1.
What is the InChIKey of (3S,6R)-1-[(3,5-dimethoxyphenyl)methyl]-6-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is GQFCRXRYAJLBCZ-WNCULLNHSA-N. The full InChI is InChI=1S/C29H31F3N2O3/c1-36-25-14-21(15-26(16-25)37-2)18-34-19-23(11-12-27(34)22-8-4-3-5-9-22)28(35)33-17-20-7-6-10-24(13-20)29(30,31)32/h3-10,13-16,23,27H,11-12,17-19H2,1-2H3,(H,33,35)/t23-,27+/m0/s1.
What are the key properties of (3S,6R)-1-[(3,5-dimethoxyphenyl)methyl]-6-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
(3S,6R)-1-[(3,5-dimethoxyphenyl)methyl]-6-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 512.57 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-1-[(3,5-dimethoxyphenyl)methyl]-6-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92984856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).