N-cyclopropyl-4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide

C28H27F3N4O3 — CID 66563303

IUPACN-cyclopropyl-4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCOc1cccc(Oc2cc(NCCC(F)(F)F)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3c2)c1
InChIInChI=1S/C28H27F3N4O3/c1-17-12-19(8-9-23(17)27(36)34-18-6-7-18)35-16-33-26-24(32-11-10-28(29,30)31)14-22(15-25(26)35)38-21-5-3-4-20(13-21)37-2/h3-5,8-9,12-16,18,32H,6-7,10-11H2,1-2H3,(H,34,36)
InChIKeyCFPFHUNOUPMDOF-UHFFFAOYSA-N
MW524.54 g/mol
LogP6.39
Rot. Bonds9

About N-cyclopropyl-4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide

N-cyclopropyl-4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide (PubChem CID 66563303) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
PubChem CID66563303
Molecular FormulaC28H27F3N4O3
Molecular Weight524.54 g/mol
Exact Mass524.20
IUPAC NameN-cyclopropyl-4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCOc1cccc(Oc2cc(NCCC(F)(F)F)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3c2)c1
InChIInChI=1S/C28H27F3N4O3/c1-17-12-19(8-9-23(17)27(36)34-18-6-7-18)35-16-33-26-24(32-11-10-28(29,30)31)14-22(15-25(26)35)38-21-5-3-4-20(13-21)37-2/h3-5,8-9,12-16,18,32H,6-7,10-11H2,1-2H3,(H,34,36)
InChIKeyCFPFHUNOUPMDOF-UHFFFAOYSA-N
XLogP6.39
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 56.39
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-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide (CID 66563303) is N-cyclopropyl-4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide is COc1cccc(Oc2cc(NCCC(F)(F)F)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3c2)c1.
What is the InChIKey of N-cyclopropyl-4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The InChIKey is CFPFHUNOUPMDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-17-12-19(8-9-23(17)27(36)34-18-6-7-18)35-16-33-26-24(32-11-10-28(29,30)31)14-22(15-25(26)35)38-21-5-3-4-20(13-21)37-2/h3-5,8-9,12-16,18,32H,6-7,10-11H2,1-2H3,(H,34,36).
What are the key properties of N-cyclopropyl-4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide has a molecular weight of 524.54 g/mol, XLogP of 6.39, 9 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-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide is sourced from PubChem (CID 66563303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).