(2S)-1-(4-benzylpiperidin-1-yl)-3-(4-chlorophenyl)-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-1-enyl]amino]propan-1-one

C43H41ClF3N3O — CID 151791095

About (2S)-1-(4-benzylpiperidin-1-yl)-3-(4-chlorophenyl)-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-1-enyl]amino]propan-1-one

(2S)-1-(4-benzylpiperidin-1-yl)-3-(4-chlorophenyl)-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-1-enyl]amino]propan-1-one (PubChem CID 151791095) has the molecular formula C43H41ClF3N3O and a molecular weight of 708.27 g/mol. Its IUPAC name is (2S)-1-(4-benzylpiperidin-1-yl)-3-(4-chlorophenyl)-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-1-enyl]amino]propan-1-one.

Molecular Properties

• Compound Name: (2S)-1-(4-benzylpiperidin-1-yl)-3-(4-chlorophenyl)-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-1-enyl]amino]propan-1-one
• PubChem CID: 151791095
• Molecular Formula: C43H41ClF3N3O
• Molecular Weight: 708.27 g/mol
• Exact Mass: 707.29
• IUPAC Name: (2S)-1-(4-benzylpiperidin-1-yl)-3-(4-chlorophenyl)-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-1-enyl]amino]propan-1-one
• SMILES: O=C([C@H](Cc1ccc(Cl)cc1)N(C=CCc1ccc(C(F)(F)F)cc1)Cc1ccc(-c2ccccn2)cc1)N1CCC(Cc2ccccc2)CC1
• InChI: InChI=1S/C43H41ClF3N3O/c44-39-21-15-34(16-22-39)30-41(42(51)49-27-23-35(24-28-49)29-33-7-2-1-3-8-33)50(26-6-9-32-13-19-38(20-14-32)43(45,46)47)31-36-11-17-37(18-12-36)40-10-4-5-25-48-40/h1-8,10-22,25-26,35,41H,9,23-24,27-31H2/t41-/m0/s1
• InChIKey: RWQBREWKGBRNAY-RWYGWLOXSA-N
• XLogP: 10.07
• TPSA: 36.44 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.27
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzylpiperidin-1-yl)-3-(4-chlorophenyl)-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-1-enyl]amino]propan-1-one?

The IUPAC name of (2S)-1-(4-benzylpiperidin-1-yl)-3-(4-chlorophenyl)-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-1-enyl]amino]propan-1-one (CID 151791095) is (2S)-1-(4-benzylpiperidin-1-yl)-3-(4-chlorophenyl)-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-1-enyl]amino]propan-1-one.

What is the SMILES notation for (2S)-1-(4-benzylpiperidin-1-yl)-3-(4-chlorophenyl)-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-1-enyl]amino]propan-1-one?

The canonical SMILES for (2S)-1-(4-benzylpiperidin-1-yl)-3-(4-chlorophenyl)-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-1-enyl]amino]propan-1-one is O=C([C@H](Cc1ccc(Cl)cc1)N(C=CCc1ccc(C(F)(F)F)cc1)Cc1ccc(-c2ccccn2)cc1)N1CCC(Cc2ccccc2)CC1.

What is the InChIKey of (2S)-1-(4-benzylpiperidin-1-yl)-3-(4-chlorophenyl)-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-1-enyl]amino]propan-1-one?

The InChIKey is RWQBREWKGBRNAY-RWYGWLOXSA-N. The full InChI is InChI=1S/C43H41ClF3N3O/c44-39-21-15-34(16-22-39)30-41(42(51)49-27-23-35(24-28-49)29-33-7-2-1-3-8-33)50(26-6-9-32-13-19-38(20-14-32)43(45,46)47)31-36-11-17-37(18-12-36)40-10-4-5-25-48-40/h1-8,10-22,25-26,35,41H,9,23-24,27-31H2/t41-/m0/s1.

What are the key properties of (2S)-1-(4-benzylpiperidin-1-yl)-3-(4-chlorophenyl)-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-1-enyl]amino]propan-1-one?

(2S)-1-(4-benzylpiperidin-1-yl)-3-(4-chlorophenyl)-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-1-enyl]amino]propan-1-one has a molecular weight of 708.27 g/mol, XLogP of 10.07, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(4-benzylpiperidin-1-yl)-3-(4-chlorophenyl)-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-1-enyl]amino]propan-1-one is sourced from PubChem (CID 151791095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).