2-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide

C51H56F2N6O7S — CID 159660961

IUPAC2-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1C(=O)Nc1nccs1.Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1C(=O)O
InChIInChI=1S/C27H29FN4O3S.C24H27FN2O4/c1-15-20(12-17(13-22(15)28)24(34)31-18-6-7-18)19-8-5-16(23(33)30-14-27(2,3)4)11-21(19)25(35)32-26-29-9-10-36-26;1-13-18(10-15(11-20(13)25)22(29)27-16-6-7-16)17-8-5-14(9-19(17)23(30)31)21(28)26-12-24(2,3)4/h5,8-13,18H,6-7,14H2,1-4H3,(H,30,33)(H,31,34)(H,29,32,35);5,8-11,16H,6-7,12H2,1-4H3,(H,26,28)(H,27,29)(H,30,31)
InChIKeyMSUJJUCYCBQFBQ-UHFFFAOYSA-N
MW935.11 g/mol
LogP9.35
Rot. Bonds13

About 2-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide

2-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide (PubChem CID 159660961) has the molecular formula C51H56F2N6O7S and a molecular weight of 935.11 g/mol. Its IUPAC name is 2-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name2-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
PubChem CID159660961
Molecular FormulaC51H56F2N6O7S
Molecular Weight935.11 g/mol
Exact Mass934.39
IUPAC Name2-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1C(=O)Nc1nccs1.Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1C(=O)O
InChIInChI=1S/C27H29FN4O3S.C24H27FN2O4/c1-15-20(12-17(13-22(15)28)24(34)31-18-6-7-18)19-8-5-16(23(33)30-14-27(2,3)4)11-21(19)25(35)32-26-29-9-10-36-26;1-13-18(10-15(11-20(13)25)22(29)27-16-6-7-16)17-8-5-14(9-19(17)23(30)31)21(28)26-12-24(2,3)4/h5,8-13,18H,6-7,14H2,1-4H3,(H,30,33)(H,31,34)(H,29,32,35);5,8-11,16H,6-7,12H2,1-4H3,(H,26,28)(H,27,29)(H,30,31)
InChIKeyMSUJJUCYCBQFBQ-UHFFFAOYSA-N
XLogP9.35
TPSA195.69 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.11
LogP ≤ 59.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide with MolForge

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Related Compounds

4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid
CID 159163853
4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
CID 12002441
4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-methyl-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid
CID 159738672
4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[(2S)-3,3-dimethylbutan-2-yl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
CID 12002356
4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
CID 143308745
1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
CID 12002299
4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-N-(3,4-difluorophenyl)-1-N-(2,2-dimethylpropyl)benzene-1,3-dicarboxamide
CID 12002103
4-(5-carbamoyl-3-fluoro-2-methylphenyl)-3-N-cyclopropyl-1-N-(2,2-dimethylpropyl)benzene-1,3-dicarboxamide
CID 69229769
4-[2-[2-[[5-(2,2-dimethylpropylcarbamoyl)-2-[3-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzoyl]amino]-1,3-thiazol-5-yl]ethyl]-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluorobenzoic acid
CID 143308754
N-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxyphenyl]-5-fluoro-4-methylbenzamide;molecular hydrogen
CID 145282453
4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]benzene-1,3-dicarboxamide
CID 143308785
N-cyclopropyl-3-[2-[3-(dimethylamino)propoxy]-4-(2,2-dimethylpropylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide
CID 11431653

Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?
The IUPAC name of 2-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide (CID 159660961) is 2-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 2-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?
The canonical SMILES for 2-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide is Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1C(=O)Nc1nccs1.Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1C(=O)O.
What is the InChIKey of 2-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?
The InChIKey is MSUJJUCYCBQFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3S.C24H27FN2O4/c1-15-20(12-17(13-22(15)28)24(34)31-18-6-7-18)19-8-5-16(23(33)30-14-27(2,3)4)11-21(19)25(35)32-26-29-9-10-36-26;1-13-18(10-15(11-20(13)25)22(29)27-16-6-7-16)17-8-5-14(9-19(17)23(30)31)21(28)26-12-24(2,3)4/h5,8-13,18H,6-7,14H2,1-4H3,(H,30,33)(H,31,34)(H,29,32,35);5,8-11,16H,6-7,12H2,1-4H3,(H,26,28)(H,27,29)(H,30,31).
What are the key properties of 2-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?
2-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide has a molecular weight of 935.11 g/mol, XLogP of 9.35, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 159660961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).