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

C31H33FN4O4 — CID 66562790

IUPACN-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCOc1ccc(Oc2cc(NCC3CCOCC3)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3c2)cc1F
InChIInChI=1S/C31H33FN4O4/c1-19-13-22(5-7-25(19)31(37)35-21-3-4-21)36-18-34-30-27(33-17-20-9-11-39-12-10-20)15-24(16-28(30)36)40-23-6-8-29(38-2)26(32)14-23/h5-8,13-16,18,20-21,33H,3-4,9-12,17H2,1-2H3,(H,35,37)
InChIKeyNGJUDZJWGPFKDK-UHFFFAOYSA-N
MW544.63 g/mol
LogP6.00
Rot. Bonds9

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

N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide (PubChem CID 66562790) has the molecular formula C31H33FN4O4 and a molecular weight of 544.63 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide
PubChem CID66562790
Molecular FormulaC31H33FN4O4
Molecular Weight544.63 g/mol
Exact Mass544.25
IUPAC NameN-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCOc1ccc(Oc2cc(NCC3CCOCC3)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3c2)cc1F
InChIInChI=1S/C31H33FN4O4/c1-19-13-22(5-7-25(19)31(37)35-21-3-4-21)36-18-34-30-27(33-17-20-9-11-39-12-10-20)15-24(16-28(30)36)40-23-6-8-29(38-2)26(32)14-23/h5-8,13-16,18,20-21,33H,3-4,9-12,17H2,1-2H3,(H,35,37)
InChIKeyNGJUDZJWGPFKDK-UHFFFAOYSA-N
XLogP6.00
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide (CID 66562790) is N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide is COc1ccc(Oc2cc(NCC3CCOCC3)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3c2)cc1F.
What is the InChIKey of N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide?
The InChIKey is NGJUDZJWGPFKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O4/c1-19-13-22(5-7-25(19)31(37)35-21-3-4-21)36-18-34-30-27(33-17-20-9-11-39-12-10-20)15-24(16-28(30)36)40-23-6-8-29(38-2)26(32)14-23/h5-8,13-16,18,20-21,33H,3-4,9-12,17H2,1-2H3,(H,35,37).
What are the key properties of N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide has a molecular weight of 544.63 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide is sourced from PubChem (CID 66562790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).