[3-[[2-[4-(1,3-benzoxazol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone

C30H25F3N4O2 — CID 77457585

IUPAC[3-[[2-[4-(1,3-benzoxazol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCC(Cn2c(-c3ccc(-c4ccc5ncoc5c4)cc3)nc3cc(C(F)(F)F)ccc32)C1
InChIInChI=1S/C30H25F3N4O2/c31-30(32,33)23-8-10-26-25(14-23)35-28(37(26)16-18-11-12-36(15-18)29(38)21-5-6-21)20-3-1-19(2-4-20)22-7-9-24-27(13-22)39-17-34-24/h1-4,7-10,13-14,17-18,21H,5-6,11-12,15-16H2
InChIKeyKTKOYCLJSYIJJU-UHFFFAOYSA-N
MW530.55 g/mol
LogP6.79
Rot. Bonds5

About [3-[[2-[4-(1,3-benzoxazol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone

[3-[[2-[4-(1,3-benzoxazol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (PubChem CID 77457585) has the molecular formula C30H25F3N4O2 and a molecular weight of 530.55 g/mol. Its IUPAC name is [3-[[2-[4-(1,3-benzoxazol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[3-[[2-[4-(1,3-benzoxazol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
PubChem CID77457585
Molecular FormulaC30H25F3N4O2
Molecular Weight530.55 g/mol
Exact Mass530.19
IUPAC Name[3-[[2-[4-(1,3-benzoxazol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCC(Cn2c(-c3ccc(-c4ccc5ncoc5c4)cc3)nc3cc(C(F)(F)F)ccc32)C1
InChIInChI=1S/C30H25F3N4O2/c31-30(32,33)23-8-10-26-25(14-23)35-28(37(26)16-18-11-12-36(15-18)29(38)21-5-6-21)20-3-1-19(2-4-20)22-7-9-24-27(13-22)39-17-34-24/h1-4,7-10,13-14,17-18,21H,5-6,11-12,15-16H2
InChIKeyKTKOYCLJSYIJJU-UHFFFAOYSA-N
XLogP6.79
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.55
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[(1S)-1-[(2S,4S)-2-[6-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1,3-benzoxazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53491528
2-[4-[[4-[3-Methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazole
CID 53307788
N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-(4-methoxybenzyl)-N-methyl-1,3-benzoxazole-6-carboxamide
CID 24819192
N-butyl-4-(1-methylimidazol-2-yl)-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine
CID 162674241
2-(1,3-Dihydroisoindol-2-yl)-5-imidazo[1,2-a]pyridin-6-yl-1,3-benzoxazole
CID 45278789
[6-(2-Amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-1-yl]methanone
CID 50991339
[6-(2-Amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 50991340
[6-(2-Amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-(3,3-difluoropyrrolidin-1-yl)azetidin-1-yl]methanone
CID 70798444
[6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone
CID 70798504
[6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone
CID 70798516
[6-(2-Amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
CID 70798615
[6-(2-Amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[3-(3,3-difluoroazetidin-1-yl)pyrrolidin-1-yl]methanone
CID 70798769

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[4-(1,3-benzoxazol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [3-[[2-[4-(1,3-benzoxazol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (CID 77457585) is [3-[[2-[4-(1,3-benzoxazol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [3-[[2-[4-(1,3-benzoxazol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [3-[[2-[4-(1,3-benzoxazol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CCC(Cn2c(-c3ccc(-c4ccc5ncoc5c4)cc3)nc3cc(C(F)(F)F)ccc32)C1.
What is the InChIKey of [3-[[2-[4-(1,3-benzoxazol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The InChIKey is KTKOYCLJSYIJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N4O2/c31-30(32,33)23-8-10-26-25(14-23)35-28(37(26)16-18-11-12-36(15-18)29(38)21-5-6-21)20-3-1-19(2-4-20)22-7-9-24-27(13-22)39-17-34-24/h1-4,7-10,13-14,17-18,21H,5-6,11-12,15-16H2.
What are the key properties of [3-[[2-[4-(1,3-benzoxazol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
[3-[[2-[4-(1,3-benzoxazol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone has a molecular weight of 530.55 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[4-(1,3-benzoxazol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 77457585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).