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

C29H29Cl2F7N6O3 — CID 56839753

IUPAC2-[2,6-dichloro-3-[[(3,3-difluoroazetidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)N3CC(F)(F)C3)c2Cl)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c(OCC(F)F)cc21
InChIInChI=1S/C29H29Cl2F7N6O3/c1-43-20-9-21(47-11-22(32)33)17(25(45)40-16-5-3-15(4-6-16)29(36,37)38)8-19(20)41-26(43)42-24-18(30)7-2-14(23(24)31)10-39-27(46)44-12-28(34,35)13-44/h2,7-9,15-16,22H,3-6,10-13H2,1H3,(H,39,46)(H,40,45)(H,41,42)
InChIKeyKPDMAYYMFLYGIK-UHFFFAOYSA-N
MW713.48 g/mol
LogP7.28
Rot. Bonds9

About 2-[2,6-dichloro-3-[[(3,3-difluoroazetidine-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-difluoroazetidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide (PubChem CID 56839753) has the molecular formula C29H29Cl2F7N6O3 and a molecular weight of 713.48 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-[[(3,3-difluoroazetidine-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-difluoroazetidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
PubChem CID56839753
Molecular FormulaC29H29Cl2F7N6O3
Molecular Weight713.48 g/mol
Exact Mass712.16
IUPAC Name2-[2,6-dichloro-3-[[(3,3-difluoroazetidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)N3CC(F)(F)C3)c2Cl)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c(OCC(F)F)cc21
InChIInChI=1S/C29H29Cl2F7N6O3/c1-43-20-9-21(47-11-22(32)33)17(25(45)40-16-5-3-15(4-6-16)29(36,37)38)8-19(20)41-26(43)42-24-18(30)7-2-14(23(24)31)10-39-27(46)44-12-28(34,35)13-44/h2,7-9,15-16,22H,3-6,10-13H2,1H3,(H,39,46)(H,40,45)(H,41,42)
InChIKeyKPDMAYYMFLYGIK-UHFFFAOYSA-N
XLogP7.28
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.48
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-3-[[(3,3-difluoroazetidine-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-difluoroazetidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide (CID 56839753) is 2-[2,6-dichloro-3-[[(3,3-difluoroazetidine-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-difluoroazetidine-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-difluoroazetidine-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)N3CC(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-difluoroazetidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The InChIKey is KPDMAYYMFLYGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2F7N6O3/c1-43-20-9-21(47-11-22(32)33)17(25(45)40-16-5-3-15(4-6-16)29(36,37)38)8-19(20)41-26(43)42-24-18(30)7-2-14(23(24)31)10-39-27(46)44-12-28(34,35)13-44/h2,7-9,15-16,22H,3-6,10-13H2,1H3,(H,39,46)(H,40,45)(H,41,42).
What are the key properties of 2-[2,6-dichloro-3-[[(3,3-difluoroazetidine-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-difluoroazetidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide has a molecular weight of 713.48 g/mol, XLogP of 7.28, 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-difluoroazetidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 56839753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).