2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide

C31H35Cl2F5N6O2 — CID 57336796

IUPAC2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)NC3CC(F)(F)C3)c(N3CCC(C(F)(F)F)CC3)cc21
InChIInChI=1S/C31H35Cl2F5N6O2/c1-29(2,3)27(46)39-15-16-5-6-20(32)25(24(16)33)42-28-41-21-11-19(26(45)40-18-13-30(34,35)14-18)22(12-23(21)43(28)4)44-9-7-17(8-10-44)31(36,37)38/h5-6,11-12,17-18H,7-10,13-15H2,1-4H3,(H,39,46)(H,40,45)(H,41,42)
InChIKeyWROFUPVHFCAUPE-UHFFFAOYSA-N
MW689.56 g/mol
LogP7.59
Rot. Bonds7

About 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide

2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide (PubChem CID 57336796) has the molecular formula C31H35Cl2F5N6O2 and a molecular weight of 689.56 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide
PubChem CID57336796
Molecular FormulaC31H35Cl2F5N6O2
Molecular Weight689.56 g/mol
Exact Mass688.21
IUPAC Name2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)NC3CC(F)(F)C3)c(N3CCC(C(F)(F)F)CC3)cc21
InChIInChI=1S/C31H35Cl2F5N6O2/c1-29(2,3)27(46)39-15-16-5-6-20(32)25(24(16)33)42-28-41-21-11-19(26(45)40-18-13-30(34,35)14-18)22(12-23(21)43(28)4)44-9-7-17(8-10-44)31(36,37)38/h5-6,11-12,17-18H,7-10,13-15H2,1-4H3,(H,39,46)(H,40,45)(H,41,42)
InChIKeyWROFUPVHFCAUPE-UHFFFAOYSA-N
XLogP7.59
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.56
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide (CID 57336796) is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)NC3CC(F)(F)C3)c(N3CCC(C(F)(F)F)CC3)cc21.
What is the InChIKey of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide?
The InChIKey is WROFUPVHFCAUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2F5N6O2/c1-29(2,3)27(46)39-15-16-5-6-20(32)25(24(16)33)42-28-41-21-11-19(26(45)40-18-13-30(34,35)14-18)22(12-23(21)43(28)4)44-9-7-17(8-10-44)31(36,37)38/h5-6,11-12,17-18H,7-10,13-15H2,1-4H3,(H,39,46)(H,40,45)(H,41,42).
What are the key properties of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide?
2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide has a molecular weight of 689.56 g/mol, XLogP of 7.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 57336796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).