N-[1-(3,4-dihydroxybutyl)-5-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C72H75F9N12O12 — CID 159168973

IUPACN-[1-(3,4-dihydroxybutyl)-5-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCN1CCC(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CCC(O)CO)C1=O.CN1CCC(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CCC(O)CO)C1=O.CN1CCC(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CCC(O)CO)C1=O
InChIInChI=1S/3C24H25F3N4O4/c3*1-30-9-8-18(22(30)35)14-5-6-20-19(12-14)28-23(31(20)10-7-17(33)13-32)29-21(34)15-3-2-4-16(11-15)24(25,26)27/h3*2-6,11-12,17-18,32-33H,7-10,13H2,1H3,(H,28,29,34)
InChIKeyKLLCGFIVFLNZED-UHFFFAOYSA-N
MW1471.45 g/mol
LogP8.99
Rot. Bonds21

About N-[1-(3,4-dihydroxybutyl)-5-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[1-(3,4-dihydroxybutyl)-5-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 159168973) has the molecular formula C72H75F9N12O12 and a molecular weight of 1471.45 g/mol. Its IUPAC name is N-[1-(3,4-dihydroxybutyl)-5-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydroxybutyl)-5-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID159168973
Molecular FormulaC72H75F9N12O12
Molecular Weight1471.45 g/mol
Exact Mass1470.55
IUPAC NameN-[1-(3,4-dihydroxybutyl)-5-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCN1CCC(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CCC(O)CO)C1=O.CN1CCC(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CCC(O)CO)C1=O.CN1CCC(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CCC(O)CO)C1=O
InChIInChI=1S/3C24H25F3N4O4/c3*1-30-9-8-18(22(30)35)14-5-6-20-19(12-14)28-23(31(20)10-7-17(33)13-32)29-21(34)15-3-2-4-16(11-15)24(25,26)27/h3*2-6,11-12,17-18,32-33H,7-10,13H2,1H3,(H,28,29,34)
InChIKeyKLLCGFIVFLNZED-UHFFFAOYSA-N
XLogP8.99
TPSA323.07 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001471.45
LogP ≤ 58.99
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydroxybutyl)-5-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(3,4-dihydroxybutyl)-5-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 159168973) is N-[1-(3,4-dihydroxybutyl)-5-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(3,4-dihydroxybutyl)-5-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(3,4-dihydroxybutyl)-5-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is CN1CCC(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CCC(O)CO)C1=O.CN1CCC(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CCC(O)CO)C1=O.CN1CCC(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CCC(O)CO)C1=O.
What is the InChIKey of N-[1-(3,4-dihydroxybutyl)-5-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is KLLCGFIVFLNZED-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H25F3N4O4/c3*1-30-9-8-18(22(30)35)14-5-6-20-19(12-14)28-23(31(20)10-7-17(33)13-32)29-21(34)15-3-2-4-16(11-15)24(25,26)27/h3*2-6,11-12,17-18,32-33H,7-10,13H2,1H3,(H,28,29,34).
What are the key properties of N-[1-(3,4-dihydroxybutyl)-5-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-(3,4-dihydroxybutyl)-5-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 1471.45 g/mol, XLogP of 8.99, 21 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydroxybutyl)-5-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 159168973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).