N-cyclopropyl-4-[6-(3-fluoro-5-methylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide

C31H33FN4O3 — CID 66562279

IUPACN-cyclopropyl-4-[6-(3-fluoro-5-methylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCc1cc(F)cc(Oc2cc(NCC3CCOCC3)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3c2)c1
InChIInChI=1S/C31H33FN4O3/c1-19-11-22(32)14-25(12-19)39-26-15-28(33-17-21-7-9-38-10-8-21)30-29(16-26)36(18-34-30)24-5-6-27(20(2)13-24)31(37)35-23-3-4-23/h5-6,11-16,18,21,23,33H,3-4,7-10,17H2,1-2H3,(H,35,37)
InChIKeyPXSRIENFQLBIEF-UHFFFAOYSA-N
MW528.63 g/mol
LogP6.30
Rot. Bonds8

About N-cyclopropyl-4-[6-(3-fluoro-5-methylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide

N-cyclopropyl-4-[6-(3-fluoro-5-methylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide (PubChem CID 66562279) has the molecular formula C31H33FN4O3 and a molecular weight of 528.63 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(3-fluoro-5-methylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(3-fluoro-5-methylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide
PubChem CID66562279
Molecular FormulaC31H33FN4O3
Molecular Weight528.63 g/mol
Exact Mass528.25
IUPAC NameN-cyclopropyl-4-[6-(3-fluoro-5-methylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCc1cc(F)cc(Oc2cc(NCC3CCOCC3)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3c2)c1
InChIInChI=1S/C31H33FN4O3/c1-19-11-22(32)14-25(12-19)39-26-15-28(33-17-21-7-9-38-10-8-21)30-29(16-26)36(18-34-30)24-5-6-27(20(2)13-24)31(37)35-23-3-4-23/h5-6,11-16,18,21,23,33H,3-4,7-10,17H2,1-2H3,(H,35,37)
InChIKeyPXSRIENFQLBIEF-UHFFFAOYSA-N
XLogP6.30
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(3-fluoro-5-methylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(3-fluoro-5-methylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide (CID 66562279) is N-cyclopropyl-4-[6-(3-fluoro-5-methylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(3-fluoro-5-methylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(3-fluoro-5-methylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide is Cc1cc(F)cc(Oc2cc(NCC3CCOCC3)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3c2)c1.
What is the InChIKey of N-cyclopropyl-4-[6-(3-fluoro-5-methylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide?
The InChIKey is PXSRIENFQLBIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O3/c1-19-11-22(32)14-25(12-19)39-26-15-28(33-17-21-7-9-38-10-8-21)30-29(16-26)36(18-34-30)24-5-6-27(20(2)13-24)31(37)35-23-3-4-23/h5-6,11-16,18,21,23,33H,3-4,7-10,17H2,1-2H3,(H,35,37).
What are the key properties of N-cyclopropyl-4-[6-(3-fluoro-5-methylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(3-fluoro-5-methylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide has a molecular weight of 528.63 g/mol, XLogP of 6.30, 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-fluoro-5-methylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide is sourced from PubChem (CID 66562279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).