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

C27H24Cl3F2N5O2 — CID 56837367

IUPACN-(3-chloro-5-fluorophenyl)-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)Nc3cc(F)cc(Cl)c3)c(F)cc21
InChIInChI=1S/C27H24Cl3F2N5O2/c1-27(2,3)25(39)33-12-13-5-6-18(29)23(22(13)30)36-26-35-20-10-17(19(32)11-21(20)37(26)4)24(38)34-16-8-14(28)7-15(31)9-16/h5-11H,12H2,1-4H3,(H,33,39)(H,34,38)(H,35,36)
InChIKeyKMQVMHMHNSKPNN-UHFFFAOYSA-N
MW594.88 g/mol
LogP7.47
Rot. Bonds6

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

N-(3-chloro-5-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide (PubChem CID 56837367) has the molecular formula C27H24Cl3F2N5O2 and a molecular weight of 594.88 g/mol. Its IUPAC name is N-(3-chloro-5-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-5-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide
PubChem CID56837367
Molecular FormulaC27H24Cl3F2N5O2
Molecular Weight594.88 g/mol
Exact Mass593.10
IUPAC NameN-(3-chloro-5-fluorophenyl)-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)Nc3cc(F)cc(Cl)c3)c(F)cc21
InChIInChI=1S/C27H24Cl3F2N5O2/c1-27(2,3)25(39)33-12-13-5-6-18(29)23(22(13)30)36-26-35-20-10-17(19(32)11-21(20)37(26)4)24(38)34-16-8-14(28)7-15(31)9-16/h5-11H,12H2,1-4H3,(H,33,39)(H,34,38)(H,35,36)
InChIKeyKMQVMHMHNSKPNN-UHFFFAOYSA-N
XLogP7.47
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.88
LogP ≤ 57.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-(3-chloro-5-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide (CID 56837367) is N-(3-chloro-5-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-(3-chloro-5-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-(3-chloro-5-fluorophenyl)-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)Nc3cc(F)cc(Cl)c3)c(F)cc21.
What is the InChIKey of N-(3-chloro-5-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide?
The InChIKey is KMQVMHMHNSKPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl3F2N5O2/c1-27(2,3)25(39)33-12-13-5-6-18(29)23(22(13)30)36-26-35-20-10-17(19(32)11-21(20)37(26)4)24(38)34-16-8-14(28)7-15(31)9-16/h5-11H,12H2,1-4H3,(H,33,39)(H,34,38)(H,35,36).
What are the key properties of N-(3-chloro-5-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide?
N-(3-chloro-5-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide has a molecular weight of 594.88 g/mol, XLogP of 7.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-5-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 56837367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).