6-chloro-5-N-cyclopropyl-3-ethyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide

C23H19ClF6N4O2 — CID 86713982

IUPAC6-chloro-5-N-cyclopropyl-3-ethyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide
SMILESCCn1c(C(=O)NC(c2cccc(C(F)(F)F)c2)C(F)(F)F)nc2cc(Cl)c(C(=O)NC3CC3)cc21
InChIInChI=1S/C23H19ClF6N4O2/c1-2-34-17-9-14(20(35)31-13-6-7-13)15(24)10-16(17)32-19(34)21(36)33-18(23(28,29)30)11-4-3-5-12(8-11)22(25,26)27/h3-5,8-10,13,18H,2,6-7H2,1H3,(H,31,35)(H,33,36)
InChIKeyBTMXAXHENITOSM-UHFFFAOYSA-N
MW532.87 g/mol
LogP5.65
Rot. Bonds6

About 6-chloro-5-N-cyclopropyl-3-ethyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide

6-chloro-5-N-cyclopropyl-3-ethyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide (PubChem CID 86713982) has the molecular formula C23H19ClF6N4O2 and a molecular weight of 532.87 g/mol. Its IUPAC name is 6-chloro-5-N-cyclopropyl-3-ethyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide.

Molecular Properties

Compound Name6-chloro-5-N-cyclopropyl-3-ethyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide
PubChem CID86713982
Molecular FormulaC23H19ClF6N4O2
Molecular Weight532.87 g/mol
Exact Mass532.11
IUPAC Name6-chloro-5-N-cyclopropyl-3-ethyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide
SMILESCCn1c(C(=O)NC(c2cccc(C(F)(F)F)c2)C(F)(F)F)nc2cc(Cl)c(C(=O)NC3CC3)cc21
InChIInChI=1S/C23H19ClF6N4O2/c1-2-34-17-9-14(20(35)31-13-6-7-13)15(24)10-16(17)32-19(34)21(36)33-18(23(28,29)30)11-4-3-5-12(8-11)22(25,26)27/h3-5,8-10,13,18H,2,6-7H2,1H3,(H,31,35)(H,33,36)
InChIKeyBTMXAXHENITOSM-UHFFFAOYSA-N
XLogP5.65
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.87
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-N-cyclopropyl-3-ethyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide?
The IUPAC name of 6-chloro-5-N-cyclopropyl-3-ethyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide (CID 86713982) is 6-chloro-5-N-cyclopropyl-3-ethyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide.
What is the SMILES notation for 6-chloro-5-N-cyclopropyl-3-ethyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide?
The canonical SMILES for 6-chloro-5-N-cyclopropyl-3-ethyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide is CCn1c(C(=O)NC(c2cccc(C(F)(F)F)c2)C(F)(F)F)nc2cc(Cl)c(C(=O)NC3CC3)cc21.
What is the InChIKey of 6-chloro-5-N-cyclopropyl-3-ethyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide?
The InChIKey is BTMXAXHENITOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF6N4O2/c1-2-34-17-9-14(20(35)31-13-6-7-13)15(24)10-16(17)32-19(34)21(36)33-18(23(28,29)30)11-4-3-5-12(8-11)22(25,26)27/h3-5,8-10,13,18H,2,6-7H2,1H3,(H,31,35)(H,33,36).
What are the key properties of 6-chloro-5-N-cyclopropyl-3-ethyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide?
6-chloro-5-N-cyclopropyl-3-ethyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide has a molecular weight of 532.87 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-N-cyclopropyl-3-ethyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide is sourced from PubChem (CID 86713982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).