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

C25H27F3N4O4 — CID 126689311

IUPACN-[1-[(3S)-3,4-dihydroxybutyl]-5-[(3R)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCN1CCC[C@H](c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CC[C@H](O)CO)C1=O
InChIInChI=1S/C25H27F3N4O4/c1-31-10-3-6-19(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/h2,4-5,7-8,12-13,18-19,33-34H,3,6,9-11,14H2,1H3,(H,29,30,35)/t18-,19+/m0/s1
InChIKeyKGPCVQPGINXSSH-RBUKOAKNSA-N
MW504.51 g/mol
LogP3.39
Rot. Bonds7

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

N-[1-[(3S)-3,4-dihydroxybutyl]-5-[(3R)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126689311) has the molecular formula C25H27F3N4O4 and a molecular weight of 504.51 g/mol. Its IUPAC name is N-[1-[(3S)-3,4-dihydroxybutyl]-5-[(3R)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[(3S)-3,4-dihydroxybutyl]-5-[(3R)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126689311
Molecular FormulaC25H27F3N4O4
Molecular Weight504.51 g/mol
Exact Mass504.20
IUPAC NameN-[1-[(3S)-3,4-dihydroxybutyl]-5-[(3R)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCN1CCC[C@H](c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CC[C@H](O)CO)C1=O
InChIInChI=1S/C25H27F3N4O4/c1-31-10-3-6-19(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/h2,4-5,7-8,12-13,18-19,33-34H,3,6,9-11,14H2,1H3,(H,29,30,35)/t18-,19+/m0/s1
InChIKeyKGPCVQPGINXSSH-RBUKOAKNSA-N
XLogP3.39
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3S)-3,4-dihydroxybutyl]-5-[(3R)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[(3S)-3,4-dihydroxybutyl]-5-[(3R)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126689311) is N-[1-[(3S)-3,4-dihydroxybutyl]-5-[(3R)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[(3S)-3,4-dihydroxybutyl]-5-[(3R)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[(3S)-3,4-dihydroxybutyl]-5-[(3R)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is CN1CCC[C@H](c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CC[C@H](O)CO)C1=O.
What is the InChIKey of N-[1-[(3S)-3,4-dihydroxybutyl]-5-[(3R)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is KGPCVQPGINXSSH-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H27F3N4O4/c1-31-10-3-6-19(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/h2,4-5,7-8,12-13,18-19,33-34H,3,6,9-11,14H2,1H3,(H,29,30,35)/t18-,19+/m0/s1.
What are the key properties of N-[1-[(3S)-3,4-dihydroxybutyl]-5-[(3R)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-[(3S)-3,4-dihydroxybutyl]-5-[(3R)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 504.51 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3S)-3,4-dihydroxybutyl]-5-[(3R)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126689311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).