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

C29H35FN4O3 — CID 143308785

IUPAC4-[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
SMILESC/C=C\N=C(/C)NC(=O)c1cc(C(=O)NCC(C)(C)C)ccc1-c1cc(C(=O)NC2CC2)cc(F)c1C
InChIInChI=1S/C29H35FN4O3/c1-7-12-31-18(3)33-28(37)24-13-19(26(35)32-16-29(4,5)6)8-11-22(24)23-14-20(15-25(30)17(23)2)27(36)34-21-9-10-21/h7-8,11-15,21H,9-10,16H2,1-6H3,(H,32,35)(H,34,36)(H,31,33,37)/b12-7-
InChIKeyWKLGSESQXUXBBG-GHXNOFRVSA-N
MW506.62 g/mol
LogP5.15
Rot. Bonds7

About 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

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 (PubChem CID 143308785) has the molecular formula C29H35FN4O3 and a molecular weight of 506.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID143308785
Molecular FormulaC29H35FN4O3
Molecular Weight506.62 g/mol
Exact Mass506.27
IUPAC Name4-[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
SMILESC/C=C\N=C(/C)NC(=O)c1cc(C(=O)NCC(C)(C)C)ccc1-c1cc(C(=O)NC2CC2)cc(F)c1C
InChIInChI=1S/C29H35FN4O3/c1-7-12-31-18(3)33-28(37)24-13-19(26(35)32-16-29(4,5)6)8-11-22(24)23-14-20(15-25(30)17(23)2)27(36)34-21-9-10-21/h7-8,11-15,21H,9-10,16H2,1-6H3,(H,32,35)(H,34,36)(H,31,33,37)/b12-7-
InChIKeyWKLGSESQXUXBBG-GHXNOFRVSA-N
XLogP5.15
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C\N=C(/C)NC(=O)c1cc(C(=O)NCC(C)(C)C)ccc1-c1cc(C(=O)NC2CC2)cc(F)c1C.
What is the InChIKey of 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?
The InChIKey is WKLGSESQXUXBBG-GHXNOFRVSA-N. The full InChI is InChI=1S/C29H35FN4O3/c1-7-12-31-18(3)33-28(37)24-13-19(26(35)32-16-29(4,5)6)8-11-22(24)23-14-20(15-25(30)17(23)2)27(36)34-21-9-10-21/h7-8,11-15,21H,9-10,16H2,1-6H3,(H,32,35)(H,34,36)(H,31,33,37)/b12-7-.
What are the key properties of 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?
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 has a molecular weight of 506.62 g/mol, XLogP of 5.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143308785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).