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

C27H23F5N4O2 — CID 66562278

IUPACN-cyclopropyl-4-[6-(2,3-difluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4F)cc32)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H23F5N4O2/c1-15-11-17(7-8-19(15)26(37)35-16-5-6-16)36-14-34-25-21(33-10-9-27(30,31)32)12-18(13-22(25)36)38-23-4-2-3-20(28)24(23)29/h2-4,7-8,11-14,16,33H,5-6,9-10H2,1H3,(H,35,37)
InChIKeyWAOOIWBDDXUZAN-UHFFFAOYSA-N
MW530.50 g/mol
LogP6.66
Rot. Bonds8

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

N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide (PubChem CID 66562278) has the molecular formula C27H23F5N4O2 and a molecular weight of 530.50 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(2,3-difluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
PubChem CID66562278
Molecular FormulaC27H23F5N4O2
Molecular Weight530.50 g/mol
Exact Mass530.17
IUPAC NameN-cyclopropyl-4-[6-(2,3-difluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4F)cc32)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H23F5N4O2/c1-15-11-17(7-8-19(15)26(37)35-16-5-6-16)36-14-34-25-21(33-10-9-27(30,31)32)12-18(13-22(25)36)38-23-4-2-3-20(28)24(23)29/h2-4,7-8,11-14,16,33H,5-6,9-10H2,1H3,(H,35,37)
InChIKeyWAOOIWBDDXUZAN-UHFFFAOYSA-N
XLogP6.66
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.50
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide (CID 66562278) is N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide is Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4F)cc32)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The InChIKey is WAOOIWBDDXUZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N4O2/c1-15-11-17(7-8-19(15)26(37)35-16-5-6-16)36-14-34-25-21(33-10-9-27(30,31)32)12-18(13-22(25)36)38-23-4-2-3-20(28)24(23)29/h2-4,7-8,11-14,16,33H,5-6,9-10H2,1H3,(H,35,37).
What are the key properties of N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide has a molecular weight of 530.50 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide is sourced from PubChem (CID 66562278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).