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

C27H25F3N4O3 — CID 66562179

IUPACN-cyclopropyl-4-[6-(3-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(O)c4)cc32)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H25F3N4O3/c1-16-11-18(7-8-22(16)26(36)33-17-5-6-17)34-15-32-25-23(31-10-9-27(28,29)30)13-21(14-24(25)34)37-20-4-2-3-19(35)12-20/h2-4,7-8,11-15,17,31,35H,5-6,9-10H2,1H3,(H,33,36)
InChIKeyVZDWNWSTMZWRCI-UHFFFAOYSA-N
MW510.52 g/mol
LogP6.09
Rot. Bonds8

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

N-cyclopropyl-4-[6-(3-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide (PubChem CID 66562179) has the molecular formula C27H25F3N4O3 and a molecular weight of 510.52 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(3-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(3-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
PubChem CID66562179
Molecular FormulaC27H25F3N4O3
Molecular Weight510.52 g/mol
Exact Mass510.19
IUPAC NameN-cyclopropyl-4-[6-(3-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(O)c4)cc32)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H25F3N4O3/c1-16-11-18(7-8-22(16)26(36)33-17-5-6-17)34-15-32-25-23(31-10-9-27(28,29)30)13-21(14-24(25)34)37-20-4-2-3-19(35)12-20/h2-4,7-8,11-15,17,31,35H,5-6,9-10H2,1H3,(H,33,36)
InChIKeyVZDWNWSTMZWRCI-UHFFFAOYSA-N
XLogP6.09
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(3-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(3-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide (CID 66562179) is N-cyclopropyl-4-[6-(3-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(3-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(3-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide is Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(O)c4)cc32)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[6-(3-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The InChIKey is VZDWNWSTMZWRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O3/c1-16-11-18(7-8-22(16)26(36)33-17-5-6-17)34-15-32-25-23(31-10-9-27(28,29)30)13-21(14-24(25)34)37-20-4-2-3-19(35)12-20/h2-4,7-8,11-15,17,31,35H,5-6,9-10H2,1H3,(H,33,36).
What are the key properties of N-cyclopropyl-4-[6-(3-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(3-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide has a molecular weight of 510.52 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(3-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide is sourced from PubChem (CID 66562179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).