N-cyclopropyl-4-[6-(3-fluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide

C30H31FN4O3 — CID 66562171

IUPACN-cyclopropyl-4-[6-(3-fluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCc1cc(-n2cnc3c(NCC4CCOCC4)cc(Oc4cccc(F)c4)cc32)ccc1C(=O)NC1CC1
InChIInChI=1S/C30H31FN4O3/c1-19-13-23(7-8-26(19)30(36)34-22-5-6-22)35-18-33-29-27(32-17-20-9-11-37-12-10-20)15-25(16-28(29)35)38-24-4-2-3-21(31)14-24/h2-4,7-8,13-16,18,20,22,32H,5-6,9-12,17H2,1H3,(H,34,36)
InChIKeyOMVOMLCTSZATFB-UHFFFAOYSA-N
MW514.60 g/mol
LogP6.00
Rot. Bonds8

About N-cyclopropyl-4-[6-(3-fluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide

N-cyclopropyl-4-[6-(3-fluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide (PubChem CID 66562171) has the molecular formula C30H31FN4O3 and a molecular weight of 514.60 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(3-fluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(3-fluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide
PubChem CID66562171
Molecular FormulaC30H31FN4O3
Molecular Weight514.60 g/mol
Exact Mass514.24
IUPAC NameN-cyclopropyl-4-[6-(3-fluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCc1cc(-n2cnc3c(NCC4CCOCC4)cc(Oc4cccc(F)c4)cc32)ccc1C(=O)NC1CC1
InChIInChI=1S/C30H31FN4O3/c1-19-13-23(7-8-26(19)30(36)34-22-5-6-22)35-18-33-29-27(32-17-20-9-11-37-12-10-20)15-25(16-28(29)35)38-24-4-2-3-21(31)14-24/h2-4,7-8,13-16,18,20,22,32H,5-6,9-12,17H2,1H3,(H,34,36)
InChIKeyOMVOMLCTSZATFB-UHFFFAOYSA-N
XLogP6.00
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-cyclopropyl-4-[6-(3-fluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(3-fluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(3-fluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide (CID 66562171) is N-cyclopropyl-4-[6-(3-fluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(3-fluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(3-fluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide is Cc1cc(-n2cnc3c(NCC4CCOCC4)cc(Oc4cccc(F)c4)cc32)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[6-(3-fluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide?
The InChIKey is OMVOMLCTSZATFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O3/c1-19-13-23(7-8-26(19)30(36)34-22-5-6-22)35-18-33-29-27(32-17-20-9-11-37-12-10-20)15-25(16-28(29)35)38-24-4-2-3-21(31)14-24/h2-4,7-8,13-16,18,20,22,32H,5-6,9-12,17H2,1H3,(H,34,36).
What are the key properties of N-cyclopropyl-4-[6-(3-fluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(3-fluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide has a molecular weight of 514.60 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(3-fluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide is sourced from PubChem (CID 66562171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).