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

C31H35F3N2O — CID 57161044

IUPAC[(2S,4S)-2-benzyl-4-[3-[3-(trifluoromethyl)phenyl]propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2CC[C@H](NCCCc3cccc(C(F)(F)F)c3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C31H35F3N2O/c1-22-16-23(2)18-26(17-22)30(37)36-15-13-28(21-29(36)20-25-8-4-3-5-9-25)35-14-7-11-24-10-6-12-27(19-24)31(32,33)34/h3-6,8-10,12,16-19,28-29,35H,7,11,13-15,20-21H2,1-2H3/t28-,29-/m0/s1
InChIKeyGBOWJEXTHJQAJS-VMPREFPWSA-N
MW508.63 g/mol
LogP6.76
Rot. Bonds8

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

[(2S,4S)-2-benzyl-4-[3-[3-(trifluoromethyl)phenyl]propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone (PubChem CID 57161044) has the molecular formula C31H35F3N2O and a molecular weight of 508.63 g/mol. Its IUPAC name is [(2S,4S)-2-benzyl-4-[3-[3-(trifluoromethyl)phenyl]propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[(2S,4S)-2-benzyl-4-[3-[3-(trifluoromethyl)phenyl]propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
PubChem CID57161044
Molecular FormulaC31H35F3N2O
Molecular Weight508.63 g/mol
Exact Mass508.27
IUPAC Name[(2S,4S)-2-benzyl-4-[3-[3-(trifluoromethyl)phenyl]propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2CC[C@H](NCCCc3cccc(C(F)(F)F)c3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C31H35F3N2O/c1-22-16-23(2)18-26(17-22)30(37)36-15-13-28(21-29(36)20-25-8-4-3-5-9-25)35-14-7-11-24-10-6-12-27(19-24)31(32,33)34/h3-6,8-10,12,16-19,28-29,35H,7,11,13-15,20-21H2,1-2H3/t28-,29-/m0/s1
InChIKeyGBOWJEXTHJQAJS-VMPREFPWSA-N
XLogP6.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4S)-2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57011750
[(2R,4S)-2-benzyl-4-[2-[4-(trifluoromethyl)phenyl]ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57031360
[(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
[(2R,4S)-2-benzyl-4-[3-(2,5-dimethoxyphenyl)propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57259688
[(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
[(2R,4S)-2-benzyl-4-[2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57167688
[(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
[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

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-benzyl-4-[3-[3-(trifluoromethyl)phenyl]propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
The IUPAC name of [(2S,4S)-2-benzyl-4-[3-[3-(trifluoromethyl)phenyl]propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone (CID 57161044) is [(2S,4S)-2-benzyl-4-[3-[3-(trifluoromethyl)phenyl]propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone.
What is the SMILES notation for [(2S,4S)-2-benzyl-4-[3-[3-(trifluoromethyl)phenyl]propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
The canonical SMILES for [(2S,4S)-2-benzyl-4-[3-[3-(trifluoromethyl)phenyl]propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone is Cc1cc(C)cc(C(=O)N2CC[C@H](NCCCc3cccc(C(F)(F)F)c3)C[C@@H]2Cc2ccccc2)c1.
What is the InChIKey of [(2S,4S)-2-benzyl-4-[3-[3-(trifluoromethyl)phenyl]propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
The InChIKey is GBOWJEXTHJQAJS-VMPREFPWSA-N. The full InChI is InChI=1S/C31H35F3N2O/c1-22-16-23(2)18-26(17-22)30(37)36-15-13-28(21-29(36)20-25-8-4-3-5-9-25)35-14-7-11-24-10-6-12-27(19-24)31(32,33)34/h3-6,8-10,12,16-19,28-29,35H,7,11,13-15,20-21H2,1-2H3/t28-,29-/m0/s1.
What are the key properties of [(2S,4S)-2-benzyl-4-[3-[3-(trifluoromethyl)phenyl]propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
[(2S,4S)-2-benzyl-4-[3-[3-(trifluoromethyl)phenyl]propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone has a molecular weight of 508.63 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-benzyl-4-[3-[3-(trifluoromethyl)phenyl]propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone is sourced from PubChem (CID 57161044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).