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

C29H28F4N4O2 — CID 66562070

IUPACN-cyclopropyl-4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCOc1ccc(Cc2cc(NCCC(F)(F)F)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3c2)cc1F
InChIInChI=1S/C29H28F4N4O2/c1-17-11-21(6-7-22(17)28(38)36-20-4-5-20)37-16-35-27-24(34-10-9-29(31,32)33)14-19(15-25(27)37)12-18-3-8-26(39-2)23(30)13-18/h3,6-8,11,13-16,20,34H,4-5,9-10,12H2,1-2H3,(H,36,38)
InChIKeyLMVCIJWXTHBWQB-UHFFFAOYSA-N
MW540.56 g/mol
LogP6.33
Rot. Bonds9

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

N-cyclopropyl-4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide (PubChem CID 66562070) has the molecular formula C29H28F4N4O2 and a molecular weight of 540.56 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
PubChem CID66562070
Molecular FormulaC29H28F4N4O2
Molecular Weight540.56 g/mol
Exact Mass540.21
IUPAC NameN-cyclopropyl-4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCOc1ccc(Cc2cc(NCCC(F)(F)F)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3c2)cc1F
InChIInChI=1S/C29H28F4N4O2/c1-17-11-21(6-7-22(17)28(38)36-20-4-5-20)37-16-35-27-24(34-10-9-29(31,32)33)14-19(15-25(27)37)12-18-3-8-26(39-2)23(30)13-18/h3,6-8,11,13-16,20,34H,4-5,9-10,12H2,1-2H3,(H,36,38)
InChIKeyLMVCIJWXTHBWQB-UHFFFAOYSA-N
XLogP6.33
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.56
LogP ≤ 56.33
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-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide (CID 66562070) is N-cyclopropyl-4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide is COc1ccc(Cc2cc(NCCC(F)(F)F)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3c2)cc1F.
What is the InChIKey of N-cyclopropyl-4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The InChIKey is LMVCIJWXTHBWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N4O2/c1-17-11-21(6-7-22(17)28(38)36-20-4-5-20)37-16-35-27-24(34-10-9-29(31,32)33)14-19(15-25(27)37)12-18-3-8-26(39-2)23(30)13-18/h3,6-8,11,13-16,20,34H,4-5,9-10,12H2,1-2H3,(H,36,38).
What are the key properties of N-cyclopropyl-4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide has a molecular weight of 540.56 g/mol, XLogP of 6.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide is sourced from PubChem (CID 66562070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).