N-(3-chlorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide

C27H25Cl3FN5O2 — CID 56840613

IUPACN-(3-chlorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3cccc(Cl)c3)c(F)cc21
InChIInChI=1S/C27H25Cl3FN5O2/c1-27(2,3)25(38)32-13-14-8-9-18(29)23(22(14)30)35-26-34-20-11-17(19(31)12-21(20)36(26)4)24(37)33-16-7-5-6-15(28)10-16/h5-12H,13H2,1-4H3,(H,32,38)(H,33,37)(H,34,35)
InChIKeyKEAWJHSKUGCRAT-UHFFFAOYSA-N
MW576.89 g/mol
LogP7.33
Rot. Bonds6

About N-(3-chlorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide

N-(3-chlorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide (PubChem CID 56840613) has the molecular formula C27H25Cl3FN5O2 and a molecular weight of 576.89 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide
PubChem CID56840613
Molecular FormulaC27H25Cl3FN5O2
Molecular Weight576.89 g/mol
Exact Mass575.11
IUPAC NameN-(3-chlorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3cccc(Cl)c3)c(F)cc21
InChIInChI=1S/C27H25Cl3FN5O2/c1-27(2,3)25(38)32-13-14-8-9-18(29)23(22(14)30)35-26-34-20-11-17(19(31)12-21(20)36(26)4)24(37)33-16-7-5-6-15(28)10-16/h5-12H,13H2,1-4H3,(H,32,38)(H,33,37)(H,34,35)
InChIKeyKEAWJHSKUGCRAT-UHFFFAOYSA-N
XLogP7.33
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.89
LogP ≤ 57.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide (CID 56840613) is N-(3-chlorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3cccc(Cl)c3)c(F)cc21.
What is the InChIKey of N-(3-chlorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide?
The InChIKey is KEAWJHSKUGCRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl3FN5O2/c1-27(2,3)25(38)32-13-14-8-9-18(29)23(22(14)30)35-26-34-20-11-17(19(31)12-21(20)36(26)4)24(37)33-16-7-5-6-15(28)10-16/h5-12H,13H2,1-4H3,(H,32,38)(H,33,37)(H,34,35).
What are the key properties of N-(3-chlorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide?
N-(3-chlorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide has a molecular weight of 576.89 g/mol, XLogP of 7.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 56840613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).