2-chloro-N-[4-(2,2-difluoroethoxy)-3-(oxan-3-ylmethylcarbamoyl)phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide

C28H31ClF5N3O5 — CID 88896909

IUPAC2-chloro-N-[4-(2,2-difluoroethoxy)-3-(oxan-3-ylmethylcarbamoyl)phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide
SMILESCC(C)(C(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc(OCC(F)F)c(C(=O)NCC3CCCOC3)c2)c1)C(F)(F)F
InChIInChI=1S/C28H31ClF5N3O5/c1-27(2,28(32,33)34)26(40)36-12-16-5-7-21(29)19(10-16)25(39)37-18-6-8-22(42-15-23(30)31)20(11-18)24(38)35-13-17-4-3-9-41-14-17/h5-8,10-11,17,23H,3-4,9,12-15H2,1-2H3,(H,35,38)(H,36,40)(H,37,39)
InChIKeyQJCHUSSEQQFAOE-UHFFFAOYSA-N
MW620.02 g/mol
LogP5.60
Rot. Bonds11

About 2-chloro-N-[4-(2,2-difluoroethoxy)-3-(oxan-3-ylmethylcarbamoyl)phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide

2-chloro-N-[4-(2,2-difluoroethoxy)-3-(oxan-3-ylmethylcarbamoyl)phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide (PubChem CID 88896909) has the molecular formula C28H31ClF5N3O5 and a molecular weight of 620.02 g/mol. Its IUPAC name is 2-chloro-N-[4-(2,2-difluoroethoxy)-3-(oxan-3-ylmethylcarbamoyl)phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(2,2-difluoroethoxy)-3-(oxan-3-ylmethylcarbamoyl)phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide
PubChem CID88896909
Molecular FormulaC28H31ClF5N3O5
Molecular Weight620.02 g/mol
Exact Mass619.19
IUPAC Name2-chloro-N-[4-(2,2-difluoroethoxy)-3-(oxan-3-ylmethylcarbamoyl)phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide
SMILESCC(C)(C(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc(OCC(F)F)c(C(=O)NCC3CCCOC3)c2)c1)C(F)(F)F
InChIInChI=1S/C28H31ClF5N3O5/c1-27(2,28(32,33)34)26(40)36-12-16-5-7-21(29)19(10-16)25(39)37-18-6-8-22(42-15-23(30)31)20(11-18)24(38)35-13-17-4-3-9-41-14-17/h5-8,10-11,17,23H,3-4,9,12-15H2,1-2H3,(H,35,38)(H,36,40)(H,37,39)
InChIKeyQJCHUSSEQQFAOE-UHFFFAOYSA-N
XLogP5.60
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.02
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-chloro-N-[4-(2,2-difluoroethoxy)-3-(oxan-3-ylmethylcarbamoyl)phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(2,2-difluoroethoxy)-3-(oxan-3-ylmethylcarbamoyl)phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide?
The IUPAC name of 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) is 2-chloro-N-[4-(2,2-difluoroethoxy)-3-(oxan-3-ylmethylcarbamoyl)phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-(2,2-difluoroethoxy)-3-(oxan-3-ylmethylcarbamoyl)phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-(2,2-difluoroethoxy)-3-(oxan-3-ylmethylcarbamoyl)phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide is CC(C)(C(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc(OCC(F)F)c(C(=O)NCC3CCCOC3)c2)c1)C(F)(F)F.
What is the InChIKey of 2-chloro-N-[4-(2,2-difluoroethoxy)-3-(oxan-3-ylmethylcarbamoyl)phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide?
The InChIKey is QJCHUSSEQQFAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF5N3O5/c1-27(2,28(32,33)34)26(40)36-12-16-5-7-21(29)19(10-16)25(39)37-18-6-8-22(42-15-23(30)31)20(11-18)24(38)35-13-17-4-3-9-41-14-17/h5-8,10-11,17,23H,3-4,9,12-15H2,1-2H3,(H,35,38)(H,36,40)(H,37,39).
What are the key properties of 2-chloro-N-[4-(2,2-difluoroethoxy)-3-(oxan-3-ylmethylcarbamoyl)phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide?
2-chloro-N-[4-(2,2-difluoroethoxy)-3-(oxan-3-ylmethylcarbamoyl)phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide has a molecular weight of 620.02 g/mol, XLogP of 5.60, 11 rotatable bonds, 3 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-(oxan-3-ylmethylcarbamoyl)phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide is sourced from PubChem (CID 88896909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).