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2-[bis(4-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(2-fluoroethyl)benzimidazole-5-carboxamide

C25H22F3N3O2 — CID 126726500

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[bis(4-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(2-fluoroethyl)benzimidazole-5-carboxamide
SMILESCCn1c(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)nc2ccc(C(=O)NCCF)cc21
InChIInChI=1S/C25H22F3N3O2/c1-2-31-22-15-16(23(32)29-14-13-26)3-12-21(22)30-24(31)25(33,17-4-8-19(27)9-5-17)18-6-10-20(28)11-7-18/h3-12,15,33H,2,13-14H2,1H3,(H,29,32)
InChIKeyHPCGYGGTMXRXKT-UHFFFAOYSA-N
MW453.46 g/mol
LogP4.32
Rot. Bonds7

About 2-[bis(4-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(2-fluoroethyl)benzimidazole-5-carboxamide

2-[bis(4-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(2-fluoroethyl)benzimidazole-5-carboxamide (PubChem CID 126726500) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is 2-[bis(4-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(2-fluoroethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[bis(4-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(2-fluoroethyl)benzimidazole-5-carboxamide
PubChem CID126726500
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC Name2-[bis(4-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(2-fluoroethyl)benzimidazole-5-carboxamide
SMILESCCn1c(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)nc2ccc(C(=O)NCCF)cc21
InChIInChI=1S/C25H22F3N3O2/c1-2-31-22-15-16(23(32)29-14-13-26)3-12-21(22)30-24(31)25(33,17-4-8-19(27)9-5-17)18-6-10-20(28)11-7-18/h3-12,15,33H,2,13-14H2,1H3,(H,29,32)
InChIKeyHPCGYGGTMXRXKT-UHFFFAOYSA-N
XLogP4.32
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(2-fluoroethyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[bis(4-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(2-fluoroethyl)benzimidazole-5-carboxamide (CID 126726500) is 2-[bis(4-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(2-fluoroethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[bis(4-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(2-fluoroethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[bis(4-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(2-fluoroethyl)benzimidazole-5-carboxamide is CCn1c(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)nc2ccc(C(=O)NCCF)cc21.
What is the InChIKey of 2-[bis(4-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(2-fluoroethyl)benzimidazole-5-carboxamide?
The InChIKey is HPCGYGGTMXRXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c1-2-31-22-15-16(23(32)29-14-13-26)3-12-21(22)30-24(31)25(33,17-4-8-19(27)9-5-17)18-6-10-20(28)11-7-18/h3-12,15,33H,2,13-14H2,1H3,(H,29,32).
What are the key properties of 2-[bis(4-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(2-fluoroethyl)benzimidazole-5-carboxamide?
2-[bis(4-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(2-fluoroethyl)benzimidazole-5-carboxamide has a molecular weight of 453.46 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(2-fluoroethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 126726500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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