N-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-5-(1-cyclohexylethoxy)-2-fluorophenyl]-2-iminopiperidine-1-carboxamide

C27H31ClF2N4O3 — CID 134473976

IUPACN-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-5-(1-cyclohexylethoxy)-2-fluorophenyl]-2-iminopiperidine-1-carboxamide
SMILES[H]/N=C1\CCCCN1C(=O)Nc1cc(OC(C)C2CCCCC2)c(C(=O)Nc2c(F)cccc2Cl)cc1F
InChIInChI=1S/C27H31ClF2N4O3/c1-16(17-8-3-2-4-9-17)37-23-15-22(32-27(36)34-13-6-5-12-24(34)31)21(30)14-18(23)26(35)33-25-19(28)10-7-11-20(25)29/h7,10-11,14-17,31H,2-6,8-9,12-13H2,1H3,(H,32,36)(H,33,35)/b31-24+
InChIKeyVLDVEOUZUVJTNS-QFMPWRQOSA-N
MW533.02 g/mol
LogP7.21
Rot. Bonds6

About N-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-5-(1-cyclohexylethoxy)-2-fluorophenyl]-2-iminopiperidine-1-carboxamide

N-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-5-(1-cyclohexylethoxy)-2-fluorophenyl]-2-iminopiperidine-1-carboxamide (PubChem CID 134473976) has the molecular formula C27H31ClF2N4O3 and a molecular weight of 533.02 g/mol. Its IUPAC name is N-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-5-(1-cyclohexylethoxy)-2-fluorophenyl]-2-iminopiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-5-(1-cyclohexylethoxy)-2-fluorophenyl]-2-iminopiperidine-1-carboxamide
PubChem CID134473976
Molecular FormulaC27H31ClF2N4O3
Molecular Weight533.02 g/mol
Exact Mass532.21
IUPAC NameN-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-5-(1-cyclohexylethoxy)-2-fluorophenyl]-2-iminopiperidine-1-carboxamide
SMILES[H]/N=C1\CCCCN1C(=O)Nc1cc(OC(C)C2CCCCC2)c(C(=O)Nc2c(F)cccc2Cl)cc1F
InChIInChI=1S/C27H31ClF2N4O3/c1-16(17-8-3-2-4-9-17)37-23-15-22(32-27(36)34-13-6-5-12-24(34)31)21(30)14-18(23)26(35)33-25-19(28)10-7-11-20(25)29/h7,10-11,14-17,31H,2-6,8-9,12-13H2,1H3,(H,32,36)(H,33,35)/b31-24+
InChIKeyVLDVEOUZUVJTNS-QFMPWRQOSA-N
XLogP7.21
TPSA94.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.02
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-oxopyrrolidine-1-carboxamide
CID 175717115
[2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-(piperidine-1-carbonylamino)phenyl] hypofluorite
CID 156644013
N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[1-(3-methylpyrrolidin-1-yl)ethenylamino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 167594401
[2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-[(3-fluoropyrrolidine-1-carbonyl)amino]phenyl] hypofluorite;1,1,1-trifluoropropane
CID 156644014
N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[1-[3-(hydroxymethyl)azetidin-1-yl]ethenylamino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 167594399
N-(2-chloro-6-fluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134473931
N-(2-chloro-6-fluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-pentan-2-yloxybenzamide
CID 134474277
4-bromo-N-(2-chloro-6-fluorophenyl)-5-fluoro-2-[(2S)-pentan-2-yl]oxybenzamide
CID 134470072
1-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid
CID 134470299
tert-butyl N-[2-[2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)phenoxy]propyl]carbamate
CID 134474181
(6R)-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 175713564
2-(1-cyclohexylethoxy)-N-(2,6-dimethylphenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide
CID 134470183

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-5-(1-cyclohexylethoxy)-2-fluorophenyl]-2-iminopiperidine-1-carboxamide?
The IUPAC name of N-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-5-(1-cyclohexylethoxy)-2-fluorophenyl]-2-iminopiperidine-1-carboxamide (CID 134473976) is N-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-5-(1-cyclohexylethoxy)-2-fluorophenyl]-2-iminopiperidine-1-carboxamide.
What is the SMILES notation for N-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-5-(1-cyclohexylethoxy)-2-fluorophenyl]-2-iminopiperidine-1-carboxamide?
The canonical SMILES for N-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-5-(1-cyclohexylethoxy)-2-fluorophenyl]-2-iminopiperidine-1-carboxamide is [H]/N=C1\CCCCN1C(=O)Nc1cc(OC(C)C2CCCCC2)c(C(=O)Nc2c(F)cccc2Cl)cc1F.
What is the InChIKey of N-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-5-(1-cyclohexylethoxy)-2-fluorophenyl]-2-iminopiperidine-1-carboxamide?
The InChIKey is VLDVEOUZUVJTNS-QFMPWRQOSA-N. The full InChI is InChI=1S/C27H31ClF2N4O3/c1-16(17-8-3-2-4-9-17)37-23-15-22(32-27(36)34-13-6-5-12-24(34)31)21(30)14-18(23)26(35)33-25-19(28)10-7-11-20(25)29/h7,10-11,14-17,31H,2-6,8-9,12-13H2,1H3,(H,32,36)(H,33,35)/b31-24+.
What are the key properties of N-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-5-(1-cyclohexylethoxy)-2-fluorophenyl]-2-iminopiperidine-1-carboxamide?
N-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-5-(1-cyclohexylethoxy)-2-fluorophenyl]-2-iminopiperidine-1-carboxamide has a molecular weight of 533.02 g/mol, XLogP of 7.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-5-(1-cyclohexylethoxy)-2-fluorophenyl]-2-iminopiperidine-1-carboxamide is sourced from PubChem (CID 134473976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).