[(2R,4S)-2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone

C29H31F3N2O — CID 57011750

IUPAC[(2R,4S)-2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2CC[C@H](NCc3cccc(C(F)(F)F)c3)C[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C29H31F3N2O/c1-20-13-21(2)15-24(14-20)28(35)34-12-11-26(18-27(34)17-22-7-4-3-5-8-22)33-19-23-9-6-10-25(16-23)29(30,31)32/h3-10,13-16,26-27,33H,11-12,17-19H2,1-2H3/t26-,27+/m0/s1
InChIKeyGASRYCYHVZSNOX-RRPNLBNLSA-N
MW480.57 g/mol
LogP6.33
Rot. Bonds6

About [(2R,4S)-2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone

[(2R,4S)-2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone (PubChem CID 57011750) has the molecular formula C29H31F3N2O and a molecular weight of 480.57 g/mol. Its IUPAC name is [(2R,4S)-2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[(2R,4S)-2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
PubChem CID57011750
Molecular FormulaC29H31F3N2O
Molecular Weight480.57 g/mol
Exact Mass480.24
IUPAC Name[(2R,4S)-2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2CC[C@H](NCc3cccc(C(F)(F)F)c3)C[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C29H31F3N2O/c1-20-13-21(2)15-24(14-20)28(35)34-12-11-26(18-27(34)17-22-7-4-3-5-8-22)33-19-23-9-6-10-25(16-23)29(30,31)32/h3-10,13-16,26-27,33H,11-12,17-19H2,1-2H3/t26-,27+/m0/s1
InChIKeyGASRYCYHVZSNOX-RRPNLBNLSA-N
XLogP6.33
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(2R,4S)-2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone with MolForge

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Related Compounds

[(2S,4S)-2-benzyl-4-[3-[3-(trifluoromethyl)phenyl]propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57161044
[(2R,4S)-2-benzyl-4-[2-[4-(trifluoromethyl)phenyl]ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57031360
[(2S,4R)-2-benzyl-4-(pyridin-3-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57019367
[(2S,4S)-2-benzyl-4-[(4-chlorophenyl)methylamino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 22851598
[(2S,4S)-2-benzyl-4-[(2,5-dimethoxyphenyl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57002073
[(2S,4S)-2-benzyl-4-[(4-methoxynaphthalen-1-yl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57065829
[(2R,4S)-2-benzyl-4-[2-(2-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57185217
[(2S,4S)-2-benzyl-4-[2-(2-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57261989
[2-[[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]amino]-2-oxoethyl]carbamic acid
CID 18391065
[(2S,4S)-2-benzyl-4-(2-ethylanilino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 67702793
[(2S,4S)-2-benzyl-4-[2-(4-chlorophenyl)ethylamino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 22851591
[(2R,4S)-2-benzyl-4-[2-(4-chlorophenyl)ethylamino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 22851576

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
The IUPAC name of [(2R,4S)-2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone (CID 57011750) is [(2R,4S)-2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone.
What is the SMILES notation for [(2R,4S)-2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
The canonical SMILES for [(2R,4S)-2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone is Cc1cc(C)cc(C(=O)N2CC[C@H](NCc3cccc(C(F)(F)F)c3)C[C@H]2Cc2ccccc2)c1.
What is the InChIKey of [(2R,4S)-2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
The InChIKey is GASRYCYHVZSNOX-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H31F3N2O/c1-20-13-21(2)15-24(14-20)28(35)34-12-11-26(18-27(34)17-22-7-4-3-5-8-22)33-19-23-9-6-10-25(16-23)29(30,31)32/h3-10,13-16,26-27,33H,11-12,17-19H2,1-2H3/t26-,27+/m0/s1.
What are the key properties of [(2R,4S)-2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
[(2R,4S)-2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone has a molecular weight of 480.57 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone is sourced from PubChem (CID 57011750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).