(3S)-N-[2-(4-chloro-2-phenylphenyl)propan-2-yl]-1-methylpiperidine-3-carboxamide

C22H27ClN2O — CID 122450616

IUPAC(3S)-N-[2-(4-chloro-2-phenylphenyl)propan-2-yl]-1-methylpiperidine-3-carboxamide
SMILESCN1CCC[C@H](C(=O)NC(C)(C)c2ccc(Cl)cc2-c2ccccc2)C1
InChIInChI=1S/C22H27ClN2O/c1-22(2,24-21(26)17-10-7-13-25(3)15-17)20-12-11-18(23)14-19(20)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,17H,7,10,13,15H2,1-3H3,(H,24,26)/t17-/m0/s1
InChIKeyXMKTXXXPNSSROU-KRWDZBQOSA-N
MW370.92 g/mol
LogP4.70
Rot. Bonds4

About (3S)-N-[2-(4-chloro-2-phenylphenyl)propan-2-yl]-1-methylpiperidine-3-carboxamide

(3S)-N-[2-(4-chloro-2-phenylphenyl)propan-2-yl]-1-methylpiperidine-3-carboxamide (PubChem CID 122450616) has the molecular formula C22H27ClN2O and a molecular weight of 370.92 g/mol. Its IUPAC name is (3S)-N-[2-(4-chloro-2-phenylphenyl)propan-2-yl]-1-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(4-chloro-2-phenylphenyl)propan-2-yl]-1-methylpiperidine-3-carboxamide
PubChem CID122450616
Molecular FormulaC22H27ClN2O
Molecular Weight370.92 g/mol
Exact Mass370.18
IUPAC Name(3S)-N-[2-(4-chloro-2-phenylphenyl)propan-2-yl]-1-methylpiperidine-3-carboxamide
SMILESCN1CCC[C@H](C(=O)NC(C)(C)c2ccc(Cl)cc2-c2ccccc2)C1
InChIInChI=1S/C22H27ClN2O/c1-22(2,24-21(26)17-10-7-13-25(3)15-17)20-12-11-18(23)14-19(20)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,17H,7,10,13,15H2,1-3H3,(H,24,26)/t17-/m0/s1
InChIKeyXMKTXXXPNSSROU-KRWDZBQOSA-N
XLogP4.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.92
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(4-chloro-2-phenylphenyl)propan-2-yl]-1-methylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(4-chloro-2-phenylphenyl)propan-2-yl]-1-methylpiperidine-3-carboxamide (CID 122450616) is (3S)-N-[2-(4-chloro-2-phenylphenyl)propan-2-yl]-1-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(4-chloro-2-phenylphenyl)propan-2-yl]-1-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(4-chloro-2-phenylphenyl)propan-2-yl]-1-methylpiperidine-3-carboxamide is CN1CCC[C@H](C(=O)NC(C)(C)c2ccc(Cl)cc2-c2ccccc2)C1.
What is the InChIKey of (3S)-N-[2-(4-chloro-2-phenylphenyl)propan-2-yl]-1-methylpiperidine-3-carboxamide?
The InChIKey is XMKTXXXPNSSROU-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27ClN2O/c1-22(2,24-21(26)17-10-7-13-25(3)15-17)20-12-11-18(23)14-19(20)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,17H,7,10,13,15H2,1-3H3,(H,24,26)/t17-/m0/s1.
What are the key properties of (3S)-N-[2-(4-chloro-2-phenylphenyl)propan-2-yl]-1-methylpiperidine-3-carboxamide?
(3S)-N-[2-(4-chloro-2-phenylphenyl)propan-2-yl]-1-methylpiperidine-3-carboxamide has a molecular weight of 370.92 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(4-chloro-2-phenylphenyl)propan-2-yl]-1-methylpiperidine-3-carboxamide is sourced from PubChem (CID 122450616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).