N-cyclopropyl-2-methyl-4-[6-[4-(1,2,4-triazol-1-yl)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide

C29H26F3N7O2 — CID 66563425

IUPACN-cyclopropyl-2-methyl-4-[6-[4-(1,2,4-triazol-1-yl)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide
SMILESCc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4ccc(-n5cncn5)cc4)cc32)ccc1C(=O)NC1CC1
InChIInChI=1S/C29H26F3N7O2/c1-18-12-21(6-9-24(18)28(40)37-19-2-3-19)38-17-35-27-25(34-11-10-29(30,31)32)13-23(14-26(27)38)41-22-7-4-20(5-8-22)39-16-33-15-36-39/h4-9,12-17,19,34H,2-3,10-11H2,1H3,(H,37,40)
InChIKeyCQDNGMALHXRXGC-UHFFFAOYSA-N
MW561.57 g/mol
LogP5.96
Rot. Bonds9

About N-cyclopropyl-2-methyl-4-[6-[4-(1,2,4-triazol-1-yl)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide

N-cyclopropyl-2-methyl-4-[6-[4-(1,2,4-triazol-1-yl)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide (PubChem CID 66563425) has the molecular formula C29H26F3N7O2 and a molecular weight of 561.57 g/mol. Its IUPAC name is N-cyclopropyl-2-methyl-4-[6-[4-(1,2,4-triazol-1-yl)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-2-methyl-4-[6-[4-(1,2,4-triazol-1-yl)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide
PubChem CID66563425
Molecular FormulaC29H26F3N7O2
Molecular Weight561.57 g/mol
Exact Mass561.21
IUPAC NameN-cyclopropyl-2-methyl-4-[6-[4-(1,2,4-triazol-1-yl)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide
SMILESCc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4ccc(-n5cncn5)cc4)cc32)ccc1C(=O)NC1CC1
InChIInChI=1S/C29H26F3N7O2/c1-18-12-21(6-9-24(18)28(40)37-19-2-3-19)38-17-35-27-25(34-11-10-29(30,31)32)13-23(14-26(27)38)41-22-7-4-20(5-8-22)39-16-33-15-36-39/h4-9,12-17,19,34H,2-3,10-11H2,1H3,(H,37,40)
InChIKeyCQDNGMALHXRXGC-UHFFFAOYSA-N
XLogP5.96
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.57
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-methyl-4-[6-[4-(1,2,4-triazol-1-yl)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide?
The IUPAC name of N-cyclopropyl-2-methyl-4-[6-[4-(1,2,4-triazol-1-yl)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide (CID 66563425) is N-cyclopropyl-2-methyl-4-[6-[4-(1,2,4-triazol-1-yl)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-2-methyl-4-[6-[4-(1,2,4-triazol-1-yl)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide?
The canonical SMILES for N-cyclopropyl-2-methyl-4-[6-[4-(1,2,4-triazol-1-yl)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide is Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4ccc(-n5cncn5)cc4)cc32)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-methyl-4-[6-[4-(1,2,4-triazol-1-yl)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide?
The InChIKey is CQDNGMALHXRXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7O2/c1-18-12-21(6-9-24(18)28(40)37-19-2-3-19)38-17-35-27-25(34-11-10-29(30,31)32)13-23(14-26(27)38)41-22-7-4-20(5-8-22)39-16-33-15-36-39/h4-9,12-17,19,34H,2-3,10-11H2,1H3,(H,37,40).
What are the key properties of N-cyclopropyl-2-methyl-4-[6-[4-(1,2,4-triazol-1-yl)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide?
N-cyclopropyl-2-methyl-4-[6-[4-(1,2,4-triazol-1-yl)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide has a molecular weight of 561.57 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-methyl-4-[6-[4-(1,2,4-triazol-1-yl)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide is sourced from PubChem (CID 66563425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).