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

C30H33F3N2O — CID 57031360

IUPAC[(2R,4S)-2-benzyl-4-[2-[4-(trifluoromethyl)phenyl]ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2CC[C@H](NCCc3ccc(C(F)(F)F)cc3)C[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C30H33F3N2O/c1-21-16-22(2)18-25(17-21)29(36)35-15-13-27(20-28(35)19-24-6-4-3-5-7-24)34-14-12-23-8-10-26(11-9-23)30(31,32)33/h3-11,16-18,27-28,34H,12-15,19-20H2,1-2H3/t27-,28+/m0/s1
InChIKeyBXYDQIXJQDSURV-WUFINQPMSA-N
MW494.60 g/mol
LogP6.37
Rot. Bonds7

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

[(2R,4S)-2-benzyl-4-[2-[4-(trifluoromethyl)phenyl]ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone (PubChem CID 57031360) has the molecular formula C30H33F3N2O and a molecular weight of 494.60 g/mol. Its IUPAC name is [(2R,4S)-2-benzyl-4-[2-[4-(trifluoromethyl)phenyl]ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[(2R,4S)-2-benzyl-4-[2-[4-(trifluoromethyl)phenyl]ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
PubChem CID57031360
Molecular FormulaC30H33F3N2O
Molecular Weight494.60 g/mol
Exact Mass494.25
IUPAC Name[(2R,4S)-2-benzyl-4-[2-[4-(trifluoromethyl)phenyl]ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2CC[C@H](NCCc3ccc(C(F)(F)F)cc3)C[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C30H33F3N2O/c1-21-16-22(2)18-25(17-21)29(36)35-15-13-27(20-28(35)19-24-6-4-3-5-7-24)34-14-12-23-8-10-26(11-9-23)30(31,32)33/h3-11,16-18,27-28,34H,12-15,19-20H2,1-2H3/t27-,28+/m0/s1
InChIKeyBXYDQIXJQDSURV-WUFINQPMSA-N
XLogP6.37
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-benzyl-4-[2-[4-(trifluoromethyl)phenyl]ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
The IUPAC name of [(2R,4S)-2-benzyl-4-[2-[4-(trifluoromethyl)phenyl]ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone (CID 57031360) is [(2R,4S)-2-benzyl-4-[2-[4-(trifluoromethyl)phenyl]ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone.
What is the SMILES notation for [(2R,4S)-2-benzyl-4-[2-[4-(trifluoromethyl)phenyl]ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
The canonical SMILES for [(2R,4S)-2-benzyl-4-[2-[4-(trifluoromethyl)phenyl]ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone is Cc1cc(C)cc(C(=O)N2CC[C@H](NCCc3ccc(C(F)(F)F)cc3)C[C@H]2Cc2ccccc2)c1.
What is the InChIKey of [(2R,4S)-2-benzyl-4-[2-[4-(trifluoromethyl)phenyl]ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
The InChIKey is BXYDQIXJQDSURV-WUFINQPMSA-N. The full InChI is InChI=1S/C30H33F3N2O/c1-21-16-22(2)18-25(17-21)29(36)35-15-13-27(20-28(35)19-24-6-4-3-5-7-24)34-14-12-23-8-10-26(11-9-23)30(31,32)33/h3-11,16-18,27-28,34H,12-15,19-20H2,1-2H3/t27-,28+/m0/s1.
What are the key properties of [(2R,4S)-2-benzyl-4-[2-[4-(trifluoromethyl)phenyl]ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
[(2R,4S)-2-benzyl-4-[2-[4-(trifluoromethyl)phenyl]ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone has a molecular weight of 494.60 g/mol, XLogP of 6.37, 7 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-[2-[4-(trifluoromethyl)phenyl]ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone is sourced from PubChem (CID 57031360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).