N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylpiperidin-1-yl)propanamide

C24H31ClN2O — CID 56835036

IUPACN-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylpiperidin-1-yl)propanamide
SMILESCC(C)[C@H](NC(=O)CCN1CCC(c2ccccc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C24H31ClN2O/c1-18(2)24(21-8-10-22(25)11-9-21)26-23(28)14-17-27-15-12-20(13-16-27)19-6-4-3-5-7-19/h3-11,18,20,24H,12-17H2,1-2H3,(H,26,28)/t24-/m0/s1
InChIKeyLFLXJKHBKXYLAD-DEOSSOPVSA-N
MW398.98 g/mol
LogP5.42
Rot. Bonds7

About N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylpiperidin-1-yl)propanamide

N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylpiperidin-1-yl)propanamide (PubChem CID 56835036) has the molecular formula C24H31ClN2O and a molecular weight of 398.98 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylpiperidin-1-yl)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylpiperidin-1-yl)propanamide
PubChem CID56835036
Molecular FormulaC24H31ClN2O
Molecular Weight398.98 g/mol
Exact Mass398.21
IUPAC NameN-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylpiperidin-1-yl)propanamide
SMILESCC(C)[C@H](NC(=O)CCN1CCC(c2ccccc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C24H31ClN2O/c1-18(2)24(21-8-10-22(25)11-9-21)26-23(28)14-17-27-15-12-20(13-16-27)19-6-4-3-5-7-19/h3-11,18,20,24H,12-17H2,1-2H3,(H,26,28)/t24-/m0/s1
InChIKeyLFLXJKHBKXYLAD-DEOSSOPVSA-N
XLogP5.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.98
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylpiperidin-1-yl)propanamide?
The IUPAC name of N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylpiperidin-1-yl)propanamide (CID 56835036) is N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylpiperidin-1-yl)propanamide.
What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylpiperidin-1-yl)propanamide?
The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylpiperidin-1-yl)propanamide is CC(C)[C@H](NC(=O)CCN1CCC(c2ccccc2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylpiperidin-1-yl)propanamide?
The InChIKey is LFLXJKHBKXYLAD-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H31ClN2O/c1-18(2)24(21-8-10-22(25)11-9-21)26-23(28)14-17-27-15-12-20(13-16-27)19-6-4-3-5-7-19/h3-11,18,20,24H,12-17H2,1-2H3,(H,26,28)/t24-/m0/s1.
What are the key properties of N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylpiperidin-1-yl)propanamide?
N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylpiperidin-1-yl)propanamide has a molecular weight of 398.98 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylpiperidin-1-yl)propanamide is sourced from PubChem (CID 56835036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).