N-(4-chlorophenyl)-4-[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-1-carboxamide

C21H22ClF2N3O2 — CID 95065411

IUPACN-(4-chlorophenyl)-4-[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-1-carboxamide
SMILESC[C@H](C(=O)Nc1ccc(F)cc1F)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H22ClF2N3O2/c1-13(20(28)26-19-7-4-16(23)12-18(19)24)14-8-10-27(11-9-14)21(29)25-17-5-2-15(22)3-6-17/h2-7,12-14H,8-11H2,1H3,(H,25,29)(H,26,28)/t13-/m0/s1
InChIKeyKUJUDCRGUPHNGG-ZDUSSCGKSA-N
MW421.88 g/mol
LogP5.14
Rot. Bonds4

About N-(4-chlorophenyl)-4-[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-1-carboxamide

N-(4-chlorophenyl)-4-[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-1-carboxamide (PubChem CID 95065411) has the molecular formula C21H22ClF2N3O2 and a molecular weight of 421.88 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-1-carboxamide
PubChem CID95065411
Molecular FormulaC21H22ClF2N3O2
Molecular Weight421.88 g/mol
Exact Mass421.14
IUPAC NameN-(4-chlorophenyl)-4-[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-1-carboxamide
SMILESC[C@H](C(=O)Nc1ccc(F)cc1F)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H22ClF2N3O2/c1-13(20(28)26-19-7-4-16(23)12-18(19)24)14-8-10-27(11-9-14)21(29)25-17-5-2-15(22)3-6-17/h2-7,12-14H,8-11H2,1H3,(H,25,29)(H,26,28)/t13-/m0/s1
InChIKeyKUJUDCRGUPHNGG-ZDUSSCGKSA-N
XLogP5.14
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.88
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 95065481
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
N-(4-chlorophenyl)-4-[1-(2-methoxyanilino)-1-oxopropan-2-yl]piperidine-1-carboxamide
CID 53057939
4-[1-(4-acetylanilino)-1-oxopropan-2-yl]-N-(4-chlorophenyl)piperidine-1-carboxamide
CID 46295328
4-(1-aminoethyl)-N-(2,4-difluorophenyl)piperidine-1-carboxamide
CID 63595164
4-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-1-carboxamide
CID 95065281
4-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-1-carboxamide
CID 95065297
4-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-1-carboxamide
CID 95065335
N-(2,4-difluorophenyl)-4-(methylamino)piperidine-1-carboxamide
CID 60819455
ethyl 3-[2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]propanoylamino]benzoate
CID 53057988
3-(4-chlorophenyl)-N-(2,4-difluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 24899767

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-1-carboxamide (CID 95065411) is N-(4-chlorophenyl)-4-[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-1-carboxamide is C[C@H](C(=O)Nc1ccc(F)cc1F)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-(4-chlorophenyl)-4-[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-1-carboxamide?
The InChIKey is KUJUDCRGUPHNGG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22ClF2N3O2/c1-13(20(28)26-19-7-4-16(23)12-18(19)24)14-8-10-27(11-9-14)21(29)25-17-5-2-15(22)3-6-17/h2-7,12-14H,8-11H2,1H3,(H,25,29)(H,26,28)/t13-/m0/s1.
What are the key properties of N-(4-chlorophenyl)-4-[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-1-carboxamide?
N-(4-chlorophenyl)-4-[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-1-carboxamide has a molecular weight of 421.88 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 95065411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).