4-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-1-carboxamide

C22H26ClN3O2 — CID 95065281

IUPAC4-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-1-carboxamide
SMILESCc1ccc(NC(=O)[C@@H](C)C2CCN(C(=O)Nc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C22H26ClN3O2/c1-15-8-9-20(19(23)14-15)25-21(27)16(2)17-10-12-26(13-11-17)22(28)24-18-6-4-3-5-7-18/h3-9,14,16-17H,10-13H2,1-2H3,(H,24,28)(H,25,27)/t16-/m0/s1
InChIKeyUVHPMKLHTPEKEC-INIZCTEOSA-N
MW399.92 g/mol
LogP5.17
Rot. Bonds4

About 4-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-1-carboxamide

4-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-1-carboxamide (PubChem CID 95065281) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 4-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-1-carboxamide
PubChem CID95065281
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name4-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-1-carboxamide
SMILESCc1ccc(NC(=O)[C@@H](C)C2CCN(C(=O)Nc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C22H26ClN3O2/c1-15-8-9-20(19(23)14-15)25-21(27)16(2)17-10-12-26(13-11-17)22(28)24-18-6-4-3-5-7-18/h3-9,14,16-17H,10-13H2,1-2H3,(H,24,28)(H,25,27)/t16-/m0/s1
InChIKeyUVHPMKLHTPEKEC-INIZCTEOSA-N
XLogP5.17
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.92
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-1-carboxamide
CID 95065297
N-(4-chlorophenyl)-4-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]piperidine-1-carboxamide
CID 53057941
4-[1-(2-chloroanilino)-1-oxopropan-2-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 53057970
4-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-1-carboxamide
CID 95065335
4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-1-carboxamide
CID 53057885
4-[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-N-(4-methylphenyl)piperidine-1-carboxamide
CID 95065357
N-(4-chlorophenyl)-4-[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-1-carboxamide
CID 95065411
N-(4-chlorophenyl)-4-[1-(2-methoxyanilino)-1-oxopropan-2-yl]piperidine-1-carboxamide
CID 53057939
N-(2-chloro-4-methylphenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]-2-oxoacetamide
CID 111117390
4-[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 95065481
2-[1-[(2-chloro-4-methylphenyl)carbamoyl]piperidin-4-yl]acetic acid
CID 79610817
N-(2-chloro-4-methylphenyl)-4-propan-2-ylpiperazine-1-carboxamide
CID 17148611

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-1-carboxamide?
The IUPAC name of 4-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-1-carboxamide (CID 95065281) is 4-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-1-carboxamide?
The canonical SMILES for 4-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-1-carboxamide is Cc1ccc(NC(=O)[C@@H](C)C2CCN(C(=O)Nc3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of 4-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-1-carboxamide?
The InChIKey is UVHPMKLHTPEKEC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-15-8-9-20(19(23)14-15)25-21(27)16(2)17-10-12-26(13-11-17)22(28)24-18-6-4-3-5-7-18/h3-9,14,16-17H,10-13H2,1-2H3,(H,24,28)(H,25,27)/t16-/m0/s1.
What are the key properties of 4-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-1-carboxamide?
4-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-1-carboxamide has a molecular weight of 399.92 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 95065281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).