2-chloro-N-[4-(2,2-difluoroethoxy)-3-[(4-methylphenyl)carbamoyl]phenyl]-5-[[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]methyl]benzamide

C27H23ClF5N3O5 — CID 88958667

IUPAC2-chloro-N-[4-(2,2-difluoroethoxy)-3-[(4-methylphenyl)carbamoyl]phenyl]-5-[[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]methyl]benzamide
SMILESCc1ccc(NC(=O)c2cc(NC(=O)c3cc(CNC(=O)C(O)C(F)(F)F)ccc3Cl)ccc2OCC(F)F)cc1
InChIInChI=1S/C27H23ClF5N3O5/c1-14-2-5-16(6-3-14)35-25(39)19-11-17(7-9-21(19)41-13-22(29)30)36-24(38)18-10-15(4-8-20(18)28)12-34-26(40)23(37)27(31,32)33/h2-11,22-23,37H,12-13H2,1H3,(H,34,40)(H,35,39)(H,36,38)
InChIKeyUZKRGOHIYVAONK-UHFFFAOYSA-N
MW599.94 g/mol
LogP5.34
Rot. Bonds10

About 2-chloro-N-[4-(2,2-difluoroethoxy)-3-[(4-methylphenyl)carbamoyl]phenyl]-5-[[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]methyl]benzamide

2-chloro-N-[4-(2,2-difluoroethoxy)-3-[(4-methylphenyl)carbamoyl]phenyl]-5-[[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]methyl]benzamide (PubChem CID 88958667) has the molecular formula C27H23ClF5N3O5 and a molecular weight of 599.94 g/mol. Its IUPAC name is 2-chloro-N-[4-(2,2-difluoroethoxy)-3-[(4-methylphenyl)carbamoyl]phenyl]-5-[[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(2,2-difluoroethoxy)-3-[(4-methylphenyl)carbamoyl]phenyl]-5-[[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]methyl]benzamide
PubChem CID88958667
Molecular FormulaC27H23ClF5N3O5
Molecular Weight599.94 g/mol
Exact Mass599.12
IUPAC Name2-chloro-N-[4-(2,2-difluoroethoxy)-3-[(4-methylphenyl)carbamoyl]phenyl]-5-[[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]methyl]benzamide
SMILESCc1ccc(NC(=O)c2cc(NC(=O)c3cc(CNC(=O)C(O)C(F)(F)F)ccc3Cl)ccc2OCC(F)F)cc1
InChIInChI=1S/C27H23ClF5N3O5/c1-14-2-5-16(6-3-14)35-25(39)19-11-17(7-9-21(19)41-13-22(29)30)36-24(38)18-10-15(4-8-20(18)28)12-34-26(40)23(37)27(31,32)33/h2-11,22-23,37H,12-13H2,1H3,(H,34,40)(H,35,39)(H,36,38)
InChIKeyUZKRGOHIYVAONK-UHFFFAOYSA-N
XLogP5.34
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.94
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-chloro-N-[4-(2,2-difluoroethoxy)-3-[(4-methylphenyl)carbamoyl]phenyl]-5-[[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)benzoic acid
CID 86658668
CID 88958699
CID 88958699
CID 88958750
CID 88958750
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
2-chloro-N-[3-(cyclohexylcarbamoyl)-4-(2,2-difluoroethoxy)phenyl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 88958695
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
5-[2-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-oxoethyl]-N-(3,4-dichlorophenyl)-2-(2,2-difluoroethoxy)benzamide
CID 58483269
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
N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)pyridine-3-carboxamide
CID 86658672
N-(4-bromophenyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4-hydroxy-4-methyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide
CID 58483435

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(2,2-difluoroethoxy)-3-[(4-methylphenyl)carbamoyl]phenyl]-5-[[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]methyl]benzamide?
The IUPAC name of 2-chloro-N-[4-(2,2-difluoroethoxy)-3-[(4-methylphenyl)carbamoyl]phenyl]-5-[[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]methyl]benzamide (CID 88958667) is 2-chloro-N-[4-(2,2-difluoroethoxy)-3-[(4-methylphenyl)carbamoyl]phenyl]-5-[[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-(2,2-difluoroethoxy)-3-[(4-methylphenyl)carbamoyl]phenyl]-5-[[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]methyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-(2,2-difluoroethoxy)-3-[(4-methylphenyl)carbamoyl]phenyl]-5-[[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]methyl]benzamide is Cc1ccc(NC(=O)c2cc(NC(=O)c3cc(CNC(=O)C(O)C(F)(F)F)ccc3Cl)ccc2OCC(F)F)cc1.
What is the InChIKey of 2-chloro-N-[4-(2,2-difluoroethoxy)-3-[(4-methylphenyl)carbamoyl]phenyl]-5-[[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]methyl]benzamide?
The InChIKey is UZKRGOHIYVAONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF5N3O5/c1-14-2-5-16(6-3-14)35-25(39)19-11-17(7-9-21(19)41-13-22(29)30)36-24(38)18-10-15(4-8-20(18)28)12-34-26(40)23(37)27(31,32)33/h2-11,22-23,37H,12-13H2,1H3,(H,34,40)(H,35,39)(H,36,38).
What are the key properties of 2-chloro-N-[4-(2,2-difluoroethoxy)-3-[(4-methylphenyl)carbamoyl]phenyl]-5-[[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]methyl]benzamide?
2-chloro-N-[4-(2,2-difluoroethoxy)-3-[(4-methylphenyl)carbamoyl]phenyl]-5-[[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]methyl]benzamide has a molecular weight of 599.94 g/mol, XLogP of 5.34, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(2,2-difluoroethoxy)-3-[(4-methylphenyl)carbamoyl]phenyl]-5-[[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]methyl]benzamide is sourced from PubChem (CID 88958667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).