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

C29H30F3N5O2 — CID 66563180

IUPACN-cyclopropyl-4-[6-(3-methoxy-2-methylanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCOc1cccc(Nc2cc(NCCC(F)(F)F)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3c2)c1C
InChIInChI=1S/C29H30F3N5O2/c1-17-13-21(9-10-22(17)28(38)36-19-7-8-19)37-16-34-27-24(33-12-11-29(30,31)32)14-20(15-25(27)37)35-23-5-4-6-26(39-3)18(23)2/h4-6,9-10,13-16,19,33,35H,7-8,11-12H2,1-3H3,(H,36,38)
InChIKeyPZCDUMYCJQIUCX-UHFFFAOYSA-N
MW537.59 g/mol
LogP6.65
Rot. Bonds9

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

N-cyclopropyl-4-[6-(3-methoxy-2-methylanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide (PubChem CID 66563180) has the molecular formula C29H30F3N5O2 and a molecular weight of 537.59 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(3-methoxy-2-methylanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(3-methoxy-2-methylanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
PubChem CID66563180
Molecular FormulaC29H30F3N5O2
Molecular Weight537.59 g/mol
Exact Mass537.24
IUPAC NameN-cyclopropyl-4-[6-(3-methoxy-2-methylanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCOc1cccc(Nc2cc(NCCC(F)(F)F)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3c2)c1C
InChIInChI=1S/C29H30F3N5O2/c1-17-13-21(9-10-22(17)28(38)36-19-7-8-19)37-16-34-27-24(33-12-11-29(30,31)32)14-20(15-25(27)37)35-23-5-4-6-26(39-3)18(23)2/h4-6,9-10,13-16,19,33,35H,7-8,11-12H2,1-3H3,(H,36,38)
InChIKeyPZCDUMYCJQIUCX-UHFFFAOYSA-N
XLogP6.65
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 56.65
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-methoxy-2-methylanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(3-methoxy-2-methylanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide (CID 66563180) is N-cyclopropyl-4-[6-(3-methoxy-2-methylanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(3-methoxy-2-methylanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(3-methoxy-2-methylanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide is COc1cccc(Nc2cc(NCCC(F)(F)F)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3c2)c1C.
What is the InChIKey of N-cyclopropyl-4-[6-(3-methoxy-2-methylanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The InChIKey is PZCDUMYCJQIUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O2/c1-17-13-21(9-10-22(17)28(38)36-19-7-8-19)37-16-34-27-24(33-12-11-29(30,31)32)14-20(15-25(27)37)35-23-5-4-6-26(39-3)18(23)2/h4-6,9-10,13-16,19,33,35H,7-8,11-12H2,1-3H3,(H,36,38).
What are the key properties of N-cyclopropyl-4-[6-(3-methoxy-2-methylanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(3-methoxy-2-methylanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide has a molecular weight of 537.59 g/mol, XLogP of 6.65, 9 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-methoxy-2-methylanilino)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide is sourced from PubChem (CID 66563180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).