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

C75H81F9N12O12 — CID 159000619

IUPACN-[1-(3,4-dihydroxybutyl)-5-(1-methyl-2-oxopiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCN1CCCC(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CCC(O)CO)C1=O.CN1CCCC(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CCC(O)CO)C1=O.CN1CCCC(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CCC(O)CO)C1=O
InChIInChI=1S/3C25H27F3N4O4/c3*1-31-10-3-6-19(23(31)36)15-7-8-21-20(13-15)29-24(32(21)11-9-18(34)14-33)30-22(35)16-4-2-5-17(12-16)25(26,27)28/h3*2,4-5,7-8,12-13,18-19,33-34H,3,6,9-11,14H2,1H3,(H,29,30,35)
InChIKeyJRHJEDRHHYTHLC-UHFFFAOYSA-N
MW1513.53 g/mol
LogP10.16
Rot. Bonds21

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

N-[1-(3,4-dihydroxybutyl)-5-(1-methyl-2-oxopiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 159000619) has the molecular formula C75H81F9N12O12 and a molecular weight of 1513.53 g/mol. Its IUPAC name is N-[1-(3,4-dihydroxybutyl)-5-(1-methyl-2-oxopiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydroxybutyl)-5-(1-methyl-2-oxopiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID159000619
Molecular FormulaC75H81F9N12O12
Molecular Weight1513.53 g/mol
Exact Mass1512.60
IUPAC NameN-[1-(3,4-dihydroxybutyl)-5-(1-methyl-2-oxopiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCN1CCCC(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CCC(O)CO)C1=O.CN1CCCC(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CCC(O)CO)C1=O.CN1CCCC(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CCC(O)CO)C1=O
InChIInChI=1S/3C25H27F3N4O4/c3*1-31-10-3-6-19(23(31)36)15-7-8-21-20(13-15)29-24(32(21)11-9-18(34)14-33)30-22(35)16-4-2-5-17(12-16)25(26,27)28/h3*2,4-5,7-8,12-13,18-19,33-34H,3,6,9-11,14H2,1H3,(H,29,30,35)
InChIKeyJRHJEDRHHYTHLC-UHFFFAOYSA-N
XLogP10.16
TPSA323.07 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001513.53
LogP ≤ 510.16
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-oxopiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(3,4-dihydroxybutyl)-5-(1-methyl-2-oxopiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 159000619) is N-[1-(3,4-dihydroxybutyl)-5-(1-methyl-2-oxopiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(3,4-dihydroxybutyl)-5-(1-methyl-2-oxopiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(3,4-dihydroxybutyl)-5-(1-methyl-2-oxopiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is CN1CCCC(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CCC(O)CO)C1=O.CN1CCCC(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CCC(O)CO)C1=O.CN1CCCC(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-oxopiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is JRHJEDRHHYTHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C25H27F3N4O4/c3*1-31-10-3-6-19(23(31)36)15-7-8-21-20(13-15)29-24(32(21)11-9-18(34)14-33)30-22(35)16-4-2-5-17(12-16)25(26,27)28/h3*2,4-5,7-8,12-13,18-19,33-34H,3,6,9-11,14H2,1H3,(H,29,30,35).
What are the key properties of N-[1-(3,4-dihydroxybutyl)-5-(1-methyl-2-oxopiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-(3,4-dihydroxybutyl)-5-(1-methyl-2-oxopiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 1513.53 g/mol, XLogP of 10.16, 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-oxopiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 159000619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).