6-chloro-2-[1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]ethyl]-1H-benzimidazole

C21H21ClF3N3 — CID 134285021

IUPAC6-chloro-2-[1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]ethyl]-1H-benzimidazole
SMILESCC(c1nc2ccc(Cl)cc2[nH]1)C1CCC(c2ccnc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H21ClF3N3/c1-12(20-27-17-7-6-16(22)11-18(17)28-20)13-2-4-14(5-3-13)15-8-9-26-19(10-15)21(23,24)25/h6-14H,2-5H2,1H3,(H,27,28)
InChIKeyNSUFNTPNLCEANP-UHFFFAOYSA-N
MW407.87 g/mol
LogP6.71
Rot. Bonds3

About 6-chloro-2-[1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]ethyl]-1H-benzimidazole

6-chloro-2-[1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]ethyl]-1H-benzimidazole (PubChem CID 134285021) has the molecular formula C21H21ClF3N3 and a molecular weight of 407.87 g/mol. Its IUPAC name is 6-chloro-2-[1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]ethyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-chloro-2-[1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]ethyl]-1H-benzimidazole
PubChem CID134285021
Molecular FormulaC21H21ClF3N3
Molecular Weight407.87 g/mol
Exact Mass407.14
IUPAC Name6-chloro-2-[1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]ethyl]-1H-benzimidazole
SMILESCC(c1nc2ccc(Cl)cc2[nH]1)C1CCC(c2ccnc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H21ClF3N3/c1-12(20-27-17-7-6-16(22)11-18(17)28-20)13-2-4-14(5-3-13)15-8-9-26-19(10-15)21(23,24)25/h6-14H,2-5H2,1H3,(H,27,28)
InChIKeyNSUFNTPNLCEANP-UHFFFAOYSA-N
XLogP6.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.87
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]ethyl]-1H-benzimidazole?
The IUPAC name of 6-chloro-2-[1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]ethyl]-1H-benzimidazole (CID 134285021) is 6-chloro-2-[1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]ethyl]-1H-benzimidazole.
What is the SMILES notation for 6-chloro-2-[1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]ethyl]-1H-benzimidazole?
The canonical SMILES for 6-chloro-2-[1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]ethyl]-1H-benzimidazole is CC(c1nc2ccc(Cl)cc2[nH]1)C1CCC(c2ccnc(C(F)(F)F)c2)CC1.
What is the InChIKey of 6-chloro-2-[1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]ethyl]-1H-benzimidazole?
The InChIKey is NSUFNTPNLCEANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3/c1-12(20-27-17-7-6-16(22)11-18(17)28-20)13-2-4-14(5-3-13)15-8-9-26-19(10-15)21(23,24)25/h6-14H,2-5H2,1H3,(H,27,28).
What are the key properties of 6-chloro-2-[1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]ethyl]-1H-benzimidazole?
6-chloro-2-[1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]ethyl]-1H-benzimidazole has a molecular weight of 407.87 g/mol, XLogP of 6.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[1-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]ethyl]-1H-benzimidazole is sourced from PubChem (CID 134285021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).