2-[2,6-dichloro-3-[[(3,3-difluoropyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide

C30H31Cl2F7N6O3 — CID 56839754

IUPAC2-[2,6-dichloro-3-[[(3,3-difluoropyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)N3CCC(F)(F)C3)c2Cl)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c(OCC(F)F)cc21
InChIInChI=1S/C30H31Cl2F7N6O3/c1-44-21-11-22(48-13-23(33)34)18(26(46)41-17-5-3-16(4-6-17)30(37,38)39)10-20(21)42-27(44)43-25-19(31)7-2-15(24(25)32)12-40-28(47)45-9-8-29(35,36)14-45/h2,7,10-11,16-17,23H,3-6,8-9,12-14H2,1H3,(H,40,47)(H,41,46)(H,42,43)
InChIKeyYISIUNGJJIUFPN-UHFFFAOYSA-N
MW727.51 g/mol
LogP7.67
Rot. Bonds9

About 2-[2,6-dichloro-3-[[(3,3-difluoropyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide

2-[2,6-dichloro-3-[[(3,3-difluoropyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide (PubChem CID 56839754) has the molecular formula C30H31Cl2F7N6O3 and a molecular weight of 727.51 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-[[(3,3-difluoropyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2,6-dichloro-3-[[(3,3-difluoropyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
PubChem CID56839754
Molecular FormulaC30H31Cl2F7N6O3
Molecular Weight727.51 g/mol
Exact Mass726.17
IUPAC Name2-[2,6-dichloro-3-[[(3,3-difluoropyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)N3CCC(F)(F)C3)c2Cl)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c(OCC(F)F)cc21
InChIInChI=1S/C30H31Cl2F7N6O3/c1-44-21-11-22(48-13-23(33)34)18(26(46)41-17-5-3-16(4-6-17)30(37,38)39)10-20(21)42-27(44)43-25-19(31)7-2-15(24(25)32)12-40-28(47)45-9-8-29(35,36)14-45/h2,7,10-11,16-17,23H,3-6,8-9,12-14H2,1H3,(H,40,47)(H,41,46)(H,42,43)
InChIKeyYISIUNGJJIUFPN-UHFFFAOYSA-N
XLogP7.67
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.51
LogP ≤ 57.67
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-[[(3,3-difluoropyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[2,6-dichloro-3-[[(3,3-difluoropyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide (CID 56839754) is 2-[2,6-dichloro-3-[[(3,3-difluoropyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[2,6-dichloro-3-[[(3,3-difluoropyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[2,6-dichloro-3-[[(3,3-difluoropyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)N3CCC(F)(F)C3)c2Cl)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c(OCC(F)F)cc21.
What is the InChIKey of 2-[2,6-dichloro-3-[[(3,3-difluoropyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The InChIKey is YISIUNGJJIUFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2F7N6O3/c1-44-21-11-22(48-13-23(33)34)18(26(46)41-17-5-3-16(4-6-17)30(37,38)39)10-20(21)42-27(44)43-25-19(31)7-2-15(24(25)32)12-40-28(47)45-9-8-29(35,36)14-45/h2,7,10-11,16-17,23H,3-6,8-9,12-14H2,1H3,(H,40,47)(H,41,46)(H,42,43).
What are the key properties of 2-[2,6-dichloro-3-[[(3,3-difluoropyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
2-[2,6-dichloro-3-[[(3,3-difluoropyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide has a molecular weight of 727.51 g/mol, XLogP of 7.67, 9 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-[[(3,3-difluoropyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 56839754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).