N-[6-[(3S)-3,4-dihydroxybutyl]-5-[(3R)-1-methyl-2-oxopiperidin-3-yl]-1H-benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C25H27F3N4O4 — CID 126696729

IUPACN-[6-[(3S)-3,4-dihydroxybutyl]-5-[(3R)-1-methyl-2-oxopiperidin-3-yl]-1H-benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCN1CCC[C@H](c2cc3nc(NC(=O)c4cccc(C(F)(F)F)c4)[nH]c3cc2CC[C@H](O)CO)C1=O
InChIInChI=1S/C25H27F3N4O4/c1-32-9-3-6-18(23(32)36)19-12-21-20(11-14(19)7-8-17(34)13-33)29-24(30-21)31-22(35)15-4-2-5-16(10-15)25(26,27)28/h2,4-5,10-12,17-18,33-34H,3,6-9,13H2,1H3,(H2,29,30,31,35)/t17-,18+/m0/s1
InChIKeyFXXCVSPSLZGSSM-ZWKOTPCHSA-N
MW504.51 g/mol
LogP3.46
Rot. Bonds7

About N-[6-[(3S)-3,4-dihydroxybutyl]-5-[(3R)-1-methyl-2-oxopiperidin-3-yl]-1H-benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[6-[(3S)-3,4-dihydroxybutyl]-5-[(3R)-1-methyl-2-oxopiperidin-3-yl]-1H-benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126696729) has the molecular formula C25H27F3N4O4 and a molecular weight of 504.51 g/mol. Its IUPAC name is N-[6-[(3S)-3,4-dihydroxybutyl]-5-[(3R)-1-methyl-2-oxopiperidin-3-yl]-1H-benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-[(3S)-3,4-dihydroxybutyl]-5-[(3R)-1-methyl-2-oxopiperidin-3-yl]-1H-benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126696729
Molecular FormulaC25H27F3N4O4
Molecular Weight504.51 g/mol
Exact Mass504.20
IUPAC NameN-[6-[(3S)-3,4-dihydroxybutyl]-5-[(3R)-1-methyl-2-oxopiperidin-3-yl]-1H-benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCN1CCC[C@H](c2cc3nc(NC(=O)c4cccc(C(F)(F)F)c4)[nH]c3cc2CC[C@H](O)CO)C1=O
InChIInChI=1S/C25H27F3N4O4/c1-32-9-3-6-18(23(32)36)19-12-21-20(11-14(19)7-8-17(34)13-33)29-24(30-21)31-22(35)15-4-2-5-16(10-15)25(26,27)28/h2,4-5,10-12,17-18,33-34H,3,6-9,13H2,1H3,(H2,29,30,31,35)/t17-,18+/m0/s1
InChIKeyFXXCVSPSLZGSSM-ZWKOTPCHSA-N
XLogP3.46
TPSA118.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(3S)-3,4-dihydroxybutyl]-5-[(3R)-1-methyl-2-oxopiperidin-3-yl]-1H-benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-[(3S)-3,4-dihydroxybutyl]-5-[(3R)-1-methyl-2-oxopiperidin-3-yl]-1H-benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126696729) is N-[6-[(3S)-3,4-dihydroxybutyl]-5-[(3R)-1-methyl-2-oxopiperidin-3-yl]-1H-benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-[(3S)-3,4-dihydroxybutyl]-5-[(3R)-1-methyl-2-oxopiperidin-3-yl]-1H-benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-[(3S)-3,4-dihydroxybutyl]-5-[(3R)-1-methyl-2-oxopiperidin-3-yl]-1H-benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is CN1CCC[C@H](c2cc3nc(NC(=O)c4cccc(C(F)(F)F)c4)[nH]c3cc2CC[C@H](O)CO)C1=O.
What is the InChIKey of N-[6-[(3S)-3,4-dihydroxybutyl]-5-[(3R)-1-methyl-2-oxopiperidin-3-yl]-1H-benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is FXXCVSPSLZGSSM-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H27F3N4O4/c1-32-9-3-6-18(23(32)36)19-12-21-20(11-14(19)7-8-17(34)13-33)29-24(30-21)31-22(35)15-4-2-5-16(10-15)25(26,27)28/h2,4-5,10-12,17-18,33-34H,3,6-9,13H2,1H3,(H2,29,30,31,35)/t17-,18+/m0/s1.
What are the key properties of N-[6-[(3S)-3,4-dihydroxybutyl]-5-[(3R)-1-methyl-2-oxopiperidin-3-yl]-1H-benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[6-[(3S)-3,4-dihydroxybutyl]-5-[(3R)-1-methyl-2-oxopiperidin-3-yl]-1H-benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 504.51 g/mol, XLogP of 3.46, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(3S)-3,4-dihydroxybutyl]-5-[(3R)-1-methyl-2-oxopiperidin-3-yl]-1H-benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126696729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).