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

C31H32F3N5O3 — CID 66563079

IUPACN-cyclopropyl-2-methyl-4-[6-(4-morpholin-4-ylphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide
SMILESCc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4ccc(N5CCOCC5)cc4)cc32)ccc1C(=O)NC1CC1
InChIInChI=1S/C31H32F3N5O3/c1-20-16-23(6-9-26(20)30(40)37-21-2-3-21)39-19-36-29-27(35-11-10-31(32,33)34)17-25(18-28(29)39)42-24-7-4-22(5-8-24)38-12-14-41-15-13-38/h4-9,16-19,21,35H,2-3,10-15H2,1H3,(H,37,40)
InChIKeySJTUAQICTJPSPI-UHFFFAOYSA-N
MW579.62 g/mol
LogP6.22
Rot. Bonds9

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

N-cyclopropyl-2-methyl-4-[6-(4-morpholin-4-ylphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide (PubChem CID 66563079) has the molecular formula C31H32F3N5O3 and a molecular weight of 579.62 g/mol. Its IUPAC name is N-cyclopropyl-2-methyl-4-[6-(4-morpholin-4-ylphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-2-methyl-4-[6-(4-morpholin-4-ylphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide
PubChem CID66563079
Molecular FormulaC31H32F3N5O3
Molecular Weight579.62 g/mol
Exact Mass579.25
IUPAC NameN-cyclopropyl-2-methyl-4-[6-(4-morpholin-4-ylphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide
SMILESCc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4ccc(N5CCOCC5)cc4)cc32)ccc1C(=O)NC1CC1
InChIInChI=1S/C31H32F3N5O3/c1-20-16-23(6-9-26(20)30(40)37-21-2-3-21)39-19-36-29-27(35-11-10-31(32,33)34)17-25(18-28(29)39)42-24-7-4-22(5-8-24)38-12-14-41-15-13-38/h4-9,16-19,21,35H,2-3,10-15H2,1H3,(H,37,40)
InChIKeySJTUAQICTJPSPI-UHFFFAOYSA-N
XLogP6.22
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.62
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-methyl-4-[6-(4-morpholin-4-ylphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide?
The IUPAC name of N-cyclopropyl-2-methyl-4-[6-(4-morpholin-4-ylphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide (CID 66563079) is N-cyclopropyl-2-methyl-4-[6-(4-morpholin-4-ylphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-2-methyl-4-[6-(4-morpholin-4-ylphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide?
The canonical SMILES for N-cyclopropyl-2-methyl-4-[6-(4-morpholin-4-ylphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide is Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4ccc(N5CCOCC5)cc4)cc32)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-methyl-4-[6-(4-morpholin-4-ylphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide?
The InChIKey is SJTUAQICTJPSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O3/c1-20-16-23(6-9-26(20)30(40)37-21-2-3-21)39-19-36-29-27(35-11-10-31(32,33)34)17-25(18-28(29)39)42-24-7-4-22(5-8-24)38-12-14-41-15-13-38/h4-9,16-19,21,35H,2-3,10-15H2,1H3,(H,37,40).
What are the key properties of N-cyclopropyl-2-methyl-4-[6-(4-morpholin-4-ylphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide?
N-cyclopropyl-2-methyl-4-[6-(4-morpholin-4-ylphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide has a molecular weight of 579.62 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-methyl-4-[6-(4-morpholin-4-ylphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide is sourced from PubChem (CID 66563079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).