N-(3,3-difluorocyclobutyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide

C27H25F2N3O2 — CID 126726460

IUPACN-(3,3-difluorocyclobutyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
SMILESCCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC3CC(F)(F)C3)cc21
InChIInChI=1S/C27H25F2N3O2/c1-2-32-23-15-18(24(33)30-21-16-26(28,29)17-21)13-14-22(23)31-25(32)27(34,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-15,21,34H,2,16-17H2,1H3,(H,30,33)
InChIKeyGANGJRACGSLDGD-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.87
Rot. Bonds6

About N-(3,3-difluorocyclobutyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide

N-(3,3-difluorocyclobutyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide (PubChem CID 126726460) has the molecular formula C27H25F2N3O2 and a molecular weight of 461.51 g/mol. Its IUPAC name is N-(3,3-difluorocyclobutyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(3,3-difluorocyclobutyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
PubChem CID126726460
Molecular FormulaC27H25F2N3O2
Molecular Weight461.51 g/mol
Exact Mass461.19
IUPAC NameN-(3,3-difluorocyclobutyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
SMILESCCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC3CC(F)(F)C3)cc21
InChIInChI=1S/C27H25F2N3O2/c1-2-32-23-15-18(24(33)30-21-16-26(28,29)17-21)13-14-22(23)31-25(32)27(34,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-15,21,34H,2,16-17H2,1H3,(H,30,33)
InChIKeyGANGJRACGSLDGD-UHFFFAOYSA-N
XLogP4.87
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluorocyclobutyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide?
The IUPAC name of N-(3,3-difluorocyclobutyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide (CID 126726460) is N-(3,3-difluorocyclobutyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-(3,3-difluorocyclobutyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide?
The canonical SMILES for N-(3,3-difluorocyclobutyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide is CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC3CC(F)(F)C3)cc21.
What is the InChIKey of N-(3,3-difluorocyclobutyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide?
The InChIKey is GANGJRACGSLDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O2/c1-2-32-23-15-18(24(33)30-21-16-26(28,29)17-21)13-14-22(23)31-25(32)27(34,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-15,21,34H,2,16-17H2,1H3,(H,30,33).
What are the key properties of N-(3,3-difluorocyclobutyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide?
N-(3,3-difluorocyclobutyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide has a molecular weight of 461.51 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorocyclobutyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 126726460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).