2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide

C30H34ClF6N5O3 — CID 86766330

IUPAC2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2F)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c(OCC(F)F)cc21
InChIInChI=1S/C30H34ClF6N5O3/c1-29(2,3)27(44)38-13-15-5-10-19(31)25(24(15)34)41-28-40-20-11-18(22(45-14-23(32)33)12-21(20)42(28)4)26(43)39-17-8-6-16(7-9-17)30(35,36)37/h5,10-12,16-17,23H,6-9,13-14H2,1-4H3,(H,38,44)(H,39,43)(H,40,41)
InChIKeyDINZCGYERLTMET-UHFFFAOYSA-N
MW662.08 g/mol
LogP7.27
Rot. Bonds9

About 2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide

2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide (PubChem CID 86766330) has the molecular formula C30H34ClF6N5O3 and a molecular weight of 662.08 g/mol. Its IUPAC name is 2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
PubChem CID86766330
Molecular FormulaC30H34ClF6N5O3
Molecular Weight662.08 g/mol
Exact Mass661.23
IUPAC Name2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2F)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c(OCC(F)F)cc21
InChIInChI=1S/C30H34ClF6N5O3/c1-29(2,3)27(44)38-13-15-5-10-19(31)25(24(15)34)41-28-40-20-11-18(22(45-14-23(32)33)12-21(20)42(28)4)26(43)39-17-8-6-16(7-9-17)30(35,36)37/h5,10-12,16-17,23H,6-9,13-14H2,1-4H3,(H,38,44)(H,39,43)(H,40,41)
InChIKeyDINZCGYERLTMET-UHFFFAOYSA-N
XLogP7.27
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.08
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide (CID 86766330) is 2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2F)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c(OCC(F)F)cc21.
What is the InChIKey of 2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The InChIKey is DINZCGYERLTMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF6N5O3/c1-29(2,3)27(44)38-13-15-5-10-19(31)25(24(15)34)41-28-40-20-11-18(22(45-14-23(32)33)12-21(20)42(28)4)26(43)39-17-8-6-16(7-9-17)30(35,36)37/h5,10-12,16-17,23H,6-9,13-14H2,1-4H3,(H,38,44)(H,39,43)(H,40,41).
What are the key properties of 2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide has a molecular weight of 662.08 g/mol, XLogP of 7.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 86766330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).