2-[(2S)-2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohex-3-en-1-yl]-5-[3-(dimethylamino)propylcarbamoyl]benzoic acid

C27H30ClFN4O4 — CID 155004013

IUPAC2-[(2S)-2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohex-3-en-1-yl]-5-[3-(dimethylamino)propylcarbamoyl]benzoic acid
SMILESCOc1cc2nc(C3CC=C[C@H](Cl)C3c3ccc(C(=O)NCCCN(C)C)cc3C(=O)O)[nH]c2cc1F
InChIInChI=1S/C27H30ClFN4O4/c1-33(2)11-5-10-30-26(34)15-8-9-16(18(12-15)27(35)36)24-17(6-4-7-19(24)28)25-31-21-13-20(29)23(37-3)14-22(21)32-25/h4,7-9,12-14,17,19,24H,5-6,10-11H2,1-3H3,(H,30,34)(H,31,32)(H,35,36)/t17?,19-,24?/m0/s1
InChIKeyBXROJPPGGBGUSX-MZXKRHHESA-N
MW529.01 g/mol
LogP4.53
Rot. Bonds9

About 2-[(2S)-2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohex-3-en-1-yl]-5-[3-(dimethylamino)propylcarbamoyl]benzoic acid

2-[(2S)-2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohex-3-en-1-yl]-5-[3-(dimethylamino)propylcarbamoyl]benzoic acid (PubChem CID 155004013) has the molecular formula C27H30ClFN4O4 and a molecular weight of 529.01 g/mol. Its IUPAC name is 2-[(2S)-2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohex-3-en-1-yl]-5-[3-(dimethylamino)propylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(2S)-2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohex-3-en-1-yl]-5-[3-(dimethylamino)propylcarbamoyl]benzoic acid
PubChem CID155004013
Molecular FormulaC27H30ClFN4O4
Molecular Weight529.01 g/mol
Exact Mass528.19
IUPAC Name2-[(2S)-2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohex-3-en-1-yl]-5-[3-(dimethylamino)propylcarbamoyl]benzoic acid
SMILESCOc1cc2nc(C3CC=C[C@H](Cl)C3c3ccc(C(=O)NCCCN(C)C)cc3C(=O)O)[nH]c2cc1F
InChIInChI=1S/C27H30ClFN4O4/c1-33(2)11-5-10-30-26(34)15-8-9-16(18(12-15)27(35)36)24-17(6-4-7-19(24)28)25-31-21-13-20(29)23(37-3)14-22(21)32-25/h4,7-9,12-14,17,19,24H,5-6,10-11H2,1-3H3,(H,30,34)(H,31,32)(H,35,36)/t17?,19-,24?/m0/s1
InChIKeyBXROJPPGGBGUSX-MZXKRHHESA-N
XLogP4.53
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.01
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(2S)-2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohex-3-en-1-yl]-5-[3-(dimethylamino)propylcarbamoyl]benzoic acid with MolForge

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Related Compounds

2-[(5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,5-dien-2-yl]-5-[3-(dimethylamino)propylcarbamoyl]benzoic acid
CID 155004009
2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoic acid
CID 154603394
2-[(6S)-6-chloro-2-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-5-[ethyl(4-phenylbutyl)carbamoyl]benzoic acid
CID 155004251
2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutylcarbamoyl)benzoic acid
CID 154603339
N-[3-(dimethylamino)propyl]-4-fluorobenzamide
CID 2249894
N-[3-(dimethylamino)propyl]-2-(2-phenyl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carboxamide
CID 14903288
N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide
CID 2315964
N-[3-(dimethylamino)propyl]-3-methoxybenzamide
CID 3117661
6-[(4-fluoro-3-methoxybenzoyl)amino]hexanoic acid
CID 81283430
N-[3-(dimethylamino)propyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 4062520
N-[2-(dimethylamino)ethyl]-4-(hydroxyamino)-3-methoxybenzamide
CID 89277781
4-[3-(dimethylamino)propylcarbamoyl]benzoic acid;hydrochloride
CID 163333032

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohex-3-en-1-yl]-5-[3-(dimethylamino)propylcarbamoyl]benzoic acid?
The IUPAC name of 2-[(2S)-2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohex-3-en-1-yl]-5-[3-(dimethylamino)propylcarbamoyl]benzoic acid (CID 155004013) is 2-[(2S)-2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohex-3-en-1-yl]-5-[3-(dimethylamino)propylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[(2S)-2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohex-3-en-1-yl]-5-[3-(dimethylamino)propylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[(2S)-2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohex-3-en-1-yl]-5-[3-(dimethylamino)propylcarbamoyl]benzoic acid is COc1cc2nc(C3CC=C[C@H](Cl)C3c3ccc(C(=O)NCCCN(C)C)cc3C(=O)O)[nH]c2cc1F.
What is the InChIKey of 2-[(2S)-2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohex-3-en-1-yl]-5-[3-(dimethylamino)propylcarbamoyl]benzoic acid?
The InChIKey is BXROJPPGGBGUSX-MZXKRHHESA-N. The full InChI is InChI=1S/C27H30ClFN4O4/c1-33(2)11-5-10-30-26(34)15-8-9-16(18(12-15)27(35)36)24-17(6-4-7-19(24)28)25-31-21-13-20(29)23(37-3)14-22(21)32-25/h4,7-9,12-14,17,19,24H,5-6,10-11H2,1-3H3,(H,30,34)(H,31,32)(H,35,36)/t17?,19-,24?/m0/s1.
What are the key properties of 2-[(2S)-2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohex-3-en-1-yl]-5-[3-(dimethylamino)propylcarbamoyl]benzoic acid?
2-[(2S)-2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohex-3-en-1-yl]-5-[3-(dimethylamino)propylcarbamoyl]benzoic acid has a molecular weight of 529.01 g/mol, XLogP of 4.53, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohex-3-en-1-yl]-5-[3-(dimethylamino)propylcarbamoyl]benzoic acid is sourced from PubChem (CID 155004013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).