2-[2,6-dichloro-3-[[[1-(trifluoromethyl)cyclopentanecarbonyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide

C27H25Cl2F8N5O3 — CID 88573420

IUPAC2-[2,6-dichloro-3-[[[1-(trifluoromethyl)cyclopentanecarbonyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C3(C(F)(F)F)CCCC3)c2Cl)nc2cc(C(=O)NCC(F)(F)F)c(OCC(F)F)cc21
InChIInChI=1S/C27H25Cl2F8N5O3/c1-42-17-9-18(45-11-19(30)31)14(22(43)39-12-26(32,33)34)8-16(17)40-24(42)41-21-15(28)5-4-13(20(21)29)10-38-23(44)25(27(35,36)37)6-2-3-7-25/h4-5,8-9,19H,2-3,6-7,10-12H2,1H3,(H,38,44)(H,39,43)(H,40,41)
InChIKeyBNZQETHFPNUGLG-UHFFFAOYSA-N
MW690.42 g/mol
LogP7.30
Rot. Bonds10

About 2-[2,6-dichloro-3-[[[1-(trifluoromethyl)cyclopentanecarbonyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide

2-[2,6-dichloro-3-[[[1-(trifluoromethyl)cyclopentanecarbonyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide (PubChem CID 88573420) has the molecular formula C27H25Cl2F8N5O3 and a molecular weight of 690.42 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-[[[1-(trifluoromethyl)cyclopentanecarbonyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2,6-dichloro-3-[[[1-(trifluoromethyl)cyclopentanecarbonyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
PubChem CID88573420
Molecular FormulaC27H25Cl2F8N5O3
Molecular Weight690.42 g/mol
Exact Mass689.12
IUPAC Name2-[2,6-dichloro-3-[[[1-(trifluoromethyl)cyclopentanecarbonyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C3(C(F)(F)F)CCCC3)c2Cl)nc2cc(C(=O)NCC(F)(F)F)c(OCC(F)F)cc21
InChIInChI=1S/C27H25Cl2F8N5O3/c1-42-17-9-18(45-11-19(30)31)14(22(43)39-12-26(32,33)34)8-16(17)40-24(42)41-21-15(28)5-4-13(20(21)29)10-38-23(44)25(27(35,36)37)6-2-3-7-25/h4-5,8-9,19H,2-3,6-7,10-12H2,1H3,(H,38,44)(H,39,43)(H,40,41)
InChIKeyBNZQETHFPNUGLG-UHFFFAOYSA-N
XLogP7.30
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.42
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2,6-dichloro-3-[[[1-(trifluoromethyl)cyclopentanecarbonyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-3-[[[1-(trifluoromethyl)cyclopentanecarbonyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[2,6-dichloro-3-[[[1-(trifluoromethyl)cyclopentanecarbonyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide (CID 88573420) is 2-[2,6-dichloro-3-[[[1-(trifluoromethyl)cyclopentanecarbonyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[2,6-dichloro-3-[[[1-(trifluoromethyl)cyclopentanecarbonyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[2,6-dichloro-3-[[[1-(trifluoromethyl)cyclopentanecarbonyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)C3(C(F)(F)F)CCCC3)c2Cl)nc2cc(C(=O)NCC(F)(F)F)c(OCC(F)F)cc21.
What is the InChIKey of 2-[2,6-dichloro-3-[[[1-(trifluoromethyl)cyclopentanecarbonyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The InChIKey is BNZQETHFPNUGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2F8N5O3/c1-42-17-9-18(45-11-19(30)31)14(22(43)39-12-26(32,33)34)8-16(17)40-24(42)41-21-15(28)5-4-13(20(21)29)10-38-23(44)25(27(35,36)37)6-2-3-7-25/h4-5,8-9,19H,2-3,6-7,10-12H2,1H3,(H,38,44)(H,39,43)(H,40,41).
What are the key properties of 2-[2,6-dichloro-3-[[[1-(trifluoromethyl)cyclopentanecarbonyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
2-[2,6-dichloro-3-[[[1-(trifluoromethyl)cyclopentanecarbonyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide has a molecular weight of 690.42 g/mol, XLogP of 7.30, 10 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-[[[1-(trifluoromethyl)cyclopentanecarbonyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 88573420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).