N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3,3-difluorocyclobutyl)amino]-1-methylbenzimidazole-5-carboxamide

C31H30Cl3F3N6O2 — CID 88539172

IUPACN-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3,3-difluorocyclobutyl)amino]-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3ccc(F)c(Cl)c3)c(NC3CC(F)(F)C3)cc21
InChIInChI=1S/C31H30Cl3F3N6O2/c1-30(2,3)28(45)38-14-15-5-7-19(32)26(25(15)34)42-29-41-23-10-18(27(44)40-16-6-8-21(35)20(33)9-16)22(11-24(23)43(29)4)39-17-12-31(36,37)13-17/h5-11,17,39H,12-14H2,1-4H3,(H,38,45)(H,40,44)(H,41,42)
InChIKeyYPZLPHRHFWXNQY-UHFFFAOYSA-N
MW681.97 g/mol
LogP8.54
Rot. Bonds8

About N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3,3-difluorocyclobutyl)amino]-1-methylbenzimidazole-5-carboxamide

N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3,3-difluorocyclobutyl)amino]-1-methylbenzimidazole-5-carboxamide (PubChem CID 88539172) has the molecular formula C31H30Cl3F3N6O2 and a molecular weight of 681.97 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3,3-difluorocyclobutyl)amino]-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3,3-difluorocyclobutyl)amino]-1-methylbenzimidazole-5-carboxamide
PubChem CID88539172
Molecular FormulaC31H30Cl3F3N6O2
Molecular Weight681.97 g/mol
Exact Mass680.14
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3,3-difluorocyclobutyl)amino]-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3ccc(F)c(Cl)c3)c(NC3CC(F)(F)C3)cc21
InChIInChI=1S/C31H30Cl3F3N6O2/c1-30(2,3)28(45)38-14-15-5-7-19(32)26(25(15)34)42-29-41-23-10-18(27(44)40-16-6-8-21(35)20(33)9-16)22(11-24(23)43(29)4)39-17-12-31(36,37)13-17/h5-11,17,39H,12-14H2,1-4H3,(H,38,45)(H,40,44)(H,41,42)
InChIKeyYPZLPHRHFWXNQY-UHFFFAOYSA-N
XLogP8.54
TPSA100.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.97
LogP ≤ 58.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3,3-difluorocyclobutyl)amino]-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3,3-difluorocyclobutyl)amino]-1-methylbenzimidazole-5-carboxamide (CID 88539172) is N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3,3-difluorocyclobutyl)amino]-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3,3-difluorocyclobutyl)amino]-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3,3-difluorocyclobutyl)amino]-1-methylbenzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3ccc(F)c(Cl)c3)c(NC3CC(F)(F)C3)cc21.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3,3-difluorocyclobutyl)amino]-1-methylbenzimidazole-5-carboxamide?
The InChIKey is YPZLPHRHFWXNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl3F3N6O2/c1-30(2,3)28(45)38-14-15-5-7-19(32)26(25(15)34)42-29-41-23-10-18(27(44)40-16-6-8-21(35)20(33)9-16)22(11-24(23)43(29)4)39-17-12-31(36,37)13-17/h5-11,17,39H,12-14H2,1-4H3,(H,38,45)(H,40,44)(H,41,42).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3,3-difluorocyclobutyl)amino]-1-methylbenzimidazole-5-carboxamide?
N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3,3-difluorocyclobutyl)amino]-1-methylbenzimidazole-5-carboxamide has a molecular weight of 681.97 g/mol, XLogP of 8.54, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3,3-difluorocyclobutyl)amino]-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 88539172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).