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

C30H24Cl2F5N3O4S — CID 123385527

IUPAC2-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
SMILESCC(C)(C(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc(OCC(F)F)c(C(=O)Nc3cc4ccc(Cl)cc4s3)c2)c1)C(F)(F)F
InChIInChI=1S/C30H24Cl2F5N3O4S/c1-29(2,30(35,36)37)28(43)38-13-15-3-7-21(32)19(9-15)26(41)39-18-6-8-22(44-14-24(33)34)20(12-18)27(42)40-25-10-16-4-5-17(31)11-23(16)45-25/h3-12,24H,13-14H2,1-2H3,(H,38,43)(H,39,41)(H,40,42)
InChIKeyFLBIMFXQHPWPCC-UHFFFAOYSA-N
MW688.50 g/mol
LogP8.56
Rot. Bonds10

About 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

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 (PubChem CID 123385527) has the molecular formula C30H24Cl2F5N3O4S and a molecular weight of 688.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID123385527
Molecular FormulaC30H24Cl2F5N3O4S
Molecular Weight688.50 g/mol
Exact Mass687.08
IUPAC Name2-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
SMILESCC(C)(C(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc(OCC(F)F)c(C(=O)Nc3cc4ccc(Cl)cc4s3)c2)c1)C(F)(F)F
InChIInChI=1S/C30H24Cl2F5N3O4S/c1-29(2,30(35,36)37)28(43)38-13-15-3-7-21(32)19(9-15)26(41)39-18-6-8-22(44-14-24(33)34)20(12-18)27(42)40-25-10-16-4-5-17(31)11-23(16)45-25/h3-12,24H,13-14H2,1-2H3,(H,38,43)(H,39,41)(H,40,42)
InChIKeyFLBIMFXQHPWPCC-UHFFFAOYSA-N
XLogP8.56
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.50
LogP ≤ 58.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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 88958699
CID 88958699
CID 88958750
CID 88958750
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-methylphenyl)carbamoyl]phenyl]-5-[[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]methyl]benzamide
CID 88958667
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
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
N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2-methyloxolane-2-carboxamide
CID 52919349
N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)pyridine-3-carboxamide
CID 86658672
N-[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]-2-chloro-6-fluoro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide
CID 52919966

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc(OCC(F)F)c(C(=O)Nc3cc4ccc(Cl)cc4s3)c2)c1)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is FLBIMFXQHPWPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2F5N3O4S/c1-29(2,30(35,36)37)28(43)38-13-15-3-7-21(32)19(9-15)26(41)39-18-6-8-22(44-14-24(33)34)20(12-18)27(42)40-25-10-16-4-5-17(31)11-23(16)45-25/h3-12,24H,13-14H2,1-2H3,(H,38,43)(H,39,41)(H,40,42).
What are the key properties of 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?
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 has a molecular weight of 688.50 g/mol, XLogP of 8.56, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123385527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).