N-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C28H30F3N5O4 — CID 118223946

IUPACN-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESC=CC(=O)N1CCCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(CN4CC(O)C(O)C4)ccc32)C1
InChIInChI=1S/C28H30F3N5O4/c1-2-25(39)35-10-4-7-20(14-35)36-22-9-8-17(13-34-15-23(37)24(38)16-34)11-21(22)32-27(36)33-26(40)18-5-3-6-19(12-18)28(29,30)31/h2-3,5-6,8-9,11-12,20,23-24,37-38H,1,4,7,10,13-16H2,(H,32,33,40)
InChIKeyISCTYGXDJFYISL-UHFFFAOYSA-N
MW557.57 g/mol
LogP3.19
Rot. Bonds6

About N-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 118223946) has the molecular formula C28H30F3N5O4 and a molecular weight of 557.57 g/mol. Its IUPAC name is N-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID118223946
Molecular FormulaC28H30F3N5O4
Molecular Weight557.57 g/mol
Exact Mass557.22
IUPAC NameN-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESC=CC(=O)N1CCCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(CN4CC(O)C(O)C4)ccc32)C1
InChIInChI=1S/C28H30F3N5O4/c1-2-25(39)35-10-4-7-20(14-35)36-22-9-8-17(13-34-15-23(37)24(38)16-34)11-21(22)32-27(36)33-26(40)18-5-3-6-19(12-18)28(29,30)31/h2-3,5-6,8-9,11-12,20,23-24,37-38H,1,4,7,10,13-16H2,(H,32,33,40)
InChIKeyISCTYGXDJFYISL-UHFFFAOYSA-N
XLogP3.19
TPSA110.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.57
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 118223946) is N-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is C=CC(=O)N1CCCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(CN4CC(O)C(O)C4)ccc32)C1.
What is the InChIKey of N-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is ISCTYGXDJFYISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O4/c1-2-25(39)35-10-4-7-20(14-35)36-22-9-8-17(13-34-15-23(37)24(38)16-34)11-21(22)32-27(36)33-26(40)18-5-3-6-19(12-18)28(29,30)31/h2-3,5-6,8-9,11-12,20,23-24,37-38H,1,4,7,10,13-16H2,(H,32,33,40).
What are the key properties of N-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 557.57 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 118223946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).