N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]-2-methylpyridine-4-carboxamide

C27H26ClF2N5O2 — CID 67966965

IUPACN-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]-2-methylpyridine-4-carboxamide
SMILESCc1cc(C(=O)NC2CCC(/N=C(\NC(=O)c3ccc(F)c(F)c3)Nc3cccc(Cl)c3)CC2)ccn1
InChIInChI=1S/C27H26ClF2N5O2/c1-16-13-18(11-12-31-16)25(36)32-20-6-8-21(9-7-20)33-27(34-22-4-2-3-19(28)15-22)35-26(37)17-5-10-23(29)24(30)14-17/h2-5,10-15,20-21H,6-9H2,1H3,(H,32,36)(H2,33,34,35,37)
InChIKeySGHPJADRMPDNQW-UHFFFAOYSA-N
MW525.99 g/mol
LogP5.26
Rot. Bonds5

About N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]-2-methylpyridine-4-carboxamide

N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]-2-methylpyridine-4-carboxamide (PubChem CID 67966965) has the molecular formula C27H26ClF2N5O2 and a molecular weight of 525.99 g/mol. Its IUPAC name is N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]-2-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]-2-methylpyridine-4-carboxamide
PubChem CID67966965
Molecular FormulaC27H26ClF2N5O2
Molecular Weight525.99 g/mol
Exact Mass525.17
IUPAC NameN-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]-2-methylpyridine-4-carboxamide
SMILESCc1cc(C(=O)NC2CCC(/N=C(\NC(=O)c3ccc(F)c(F)c3)Nc3cccc(Cl)c3)CC2)ccn1
InChIInChI=1S/C27H26ClF2N5O2/c1-16-13-18(11-12-31-16)25(36)32-20-6-8-21(9-7-20)33-27(34-22-4-2-3-19(28)15-22)35-26(37)17-5-10-23(29)24(30)14-17/h2-5,10-15,20-21H,6-9H2,1H3,(H,32,36)(H2,33,34,35,37)
InChIKeySGHPJADRMPDNQW-UHFFFAOYSA-N
XLogP5.26
TPSA95.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.99
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]carbamate
CID 67966949
4-chloro-N-[N-(3-chlorophenyl)-N'-[4-(pyrimidin-2-ylamino)cyclohexyl]carbamimidoyl]benzamide
CID 57382980
N-[N-(3-chloro-5-fluorophenyl)-N'-cyclohexylcarbamimidoyl]-3,4-difluorobenzamide
CID 67967099
4-N-(3-chlorophenyl)-1-N-cycloheptylbenzene-1,4-dicarboxamide
CID 109048558
2-N-(4-chloro-2-methylphenyl)-4-N-cyclopropylpyridine-2,4-dicarboxamide
CID 109078521
N-[N'-cyclobutyl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 126625739
3-N-(3-chlorophenyl)-5-N-cyclopentylpyridine-3,5-dicarboxamide
CID 109102765
2-N-(3-chloro-4-methylphenyl)-4-N-cyclopropylpyridine-2,4-dicarboxamide
CID 109078522
3-N-(3-chlorophenyl)-5-N-cyclohexylpyridine-3,5-dicarboxamide
CID 109103090
2-N-(3-chlorophenyl)-6-N-cyclopropylpyridine-2,6-dicarboxamide
CID 109093921
N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3,4-difluorobenzamide
CID 87026429
3-[(3-chlorobenzoyl)amino]-N-cyclohexylbenzamide
CID 17170567

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]-2-methylpyridine-4-carboxamide?
The IUPAC name of N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]-2-methylpyridine-4-carboxamide (CID 67966965) is N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]-2-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]-2-methylpyridine-4-carboxamide?
The canonical SMILES for N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]-2-methylpyridine-4-carboxamide is Cc1cc(C(=O)NC2CCC(/N=C(\NC(=O)c3ccc(F)c(F)c3)Nc3cccc(Cl)c3)CC2)ccn1.
What is the InChIKey of N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]-2-methylpyridine-4-carboxamide?
The InChIKey is SGHPJADRMPDNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2N5O2/c1-16-13-18(11-12-31-16)25(36)32-20-6-8-21(9-7-20)33-27(34-22-4-2-3-19(28)15-22)35-26(37)17-5-10-23(29)24(30)14-17/h2-5,10-15,20-21H,6-9H2,1H3,(H,32,36)(H2,33,34,35,37).
What are the key properties of N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]-2-methylpyridine-4-carboxamide?
N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]-2-methylpyridine-4-carboxamide has a molecular weight of 525.99 g/mol, XLogP of 5.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]-2-methylpyridine-4-carboxamide is sourced from PubChem (CID 67966965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).