2-chloro-N-[3-(cyclohexylcarbamoyl)-4-(2,2-difluoroethoxy)phenyl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide

C28H34ClF2N3O4 — CID 88958695

IUPAC2-chloro-N-[3-(cyclohexylcarbamoyl)-4-(2,2-difluoroethoxy)phenyl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc(OCC(F)F)c(C(=O)NC3CCCCC3)c2)c1
InChIInChI=1S/C28H34ClF2N3O4/c1-28(2,3)27(37)32-15-17-9-11-22(29)20(13-17)25(35)34-19-10-12-23(38-16-24(30)31)21(14-19)26(36)33-18-7-5-4-6-8-18/h9-14,18,24H,4-8,15-16H2,1-3H3,(H,32,37)(H,33,36)(H,34,35)
InChIKeyXTSGOPSHYATMLE-UHFFFAOYSA-N
MW550.05 g/mol
LogP5.96
Rot. Bonds9

About 2-chloro-N-[3-(cyclohexylcarbamoyl)-4-(2,2-difluoroethoxy)phenyl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide

2-chloro-N-[3-(cyclohexylcarbamoyl)-4-(2,2-difluoroethoxy)phenyl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide (PubChem CID 88958695) has the molecular formula C28H34ClF2N3O4 and a molecular weight of 550.05 g/mol. Its IUPAC name is 2-chloro-N-[3-(cyclohexylcarbamoyl)-4-(2,2-difluoroethoxy)phenyl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(cyclohexylcarbamoyl)-4-(2,2-difluoroethoxy)phenyl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
PubChem CID88958695
Molecular FormulaC28H34ClF2N3O4
Molecular Weight550.05 g/mol
Exact Mass549.22
IUPAC Name2-chloro-N-[3-(cyclohexylcarbamoyl)-4-(2,2-difluoroethoxy)phenyl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc(OCC(F)F)c(C(=O)NC3CCCCC3)c2)c1
InChIInChI=1S/C28H34ClF2N3O4/c1-28(2,3)27(37)32-15-17-9-11-22(29)20(13-17)25(35)34-19-10-12-23(38-16-24(30)31)21(14-19)26(36)33-18-7-5-4-6-8-18/h9-14,18,24H,4-8,15-16H2,1-3H3,(H,32,37)(H,33,36)(H,34,35)
InChIKeyXTSGOPSHYATMLE-UHFFFAOYSA-N
XLogP5.96
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.05
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)benzoic acid
CID 86658668
2-chloro-N-[4-(2,2-difluoroethoxy)-3-(oxan-3-ylmethylcarbamoyl)phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide
CID 88896909
CID 88958750
CID 88958750
CID 88958699
CID 88958699
2-chloro-N-[4-(2,2-difluoroethoxy)-3-[(4-methylphenyl)carbamoyl]phenyl]-5-[[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]methyl]benzamide
CID 88958667
2-chloro-N-[4-(2,2-difluoroethoxy)-3-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide
CID 88896828
N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2-methyloxolane-2-carboxamide
CID 52919349
2-chloro-N-[3-[(6-chloro-1-benzothiophen-2-yl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide
CID 123385527
2-chloro-N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-5-[[[(2E,4E)-5-chloro-2-methylhexa-2,4-dienoyl]amino]methyl]benzamide
CID 88958744
5-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-2-chloro-N-cyclohexylbenzamide
CID 17188557
N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide
CID 52918855
N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-methylbenzamide
CID 52920324

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(cyclohexylcarbamoyl)-4-(2,2-difluoroethoxy)phenyl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide?
The IUPAC name of 2-chloro-N-[3-(cyclohexylcarbamoyl)-4-(2,2-difluoroethoxy)phenyl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide (CID 88958695) is 2-chloro-N-[3-(cyclohexylcarbamoyl)-4-(2,2-difluoroethoxy)phenyl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-(cyclohexylcarbamoyl)-4-(2,2-difluoroethoxy)phenyl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-(cyclohexylcarbamoyl)-4-(2,2-difluoroethoxy)phenyl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide is CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc(OCC(F)F)c(C(=O)NC3CCCCC3)c2)c1.
What is the InChIKey of 2-chloro-N-[3-(cyclohexylcarbamoyl)-4-(2,2-difluoroethoxy)phenyl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide?
The InChIKey is XTSGOPSHYATMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClF2N3O4/c1-28(2,3)27(37)32-15-17-9-11-22(29)20(13-17)25(35)34-19-10-12-23(38-16-24(30)31)21(14-19)26(36)33-18-7-5-4-6-8-18/h9-14,18,24H,4-8,15-16H2,1-3H3,(H,32,37)(H,33,36)(H,34,35).
What are the key properties of 2-chloro-N-[3-(cyclohexylcarbamoyl)-4-(2,2-difluoroethoxy)phenyl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide?
2-chloro-N-[3-(cyclohexylcarbamoyl)-4-(2,2-difluoroethoxy)phenyl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide has a molecular weight of 550.05 g/mol, XLogP of 5.96, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(cyclohexylcarbamoyl)-4-(2,2-difluoroethoxy)phenyl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide is sourced from PubChem (CID 88958695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).