1-[[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]carbamoyl]piperidine-3-carboxylic acid

C20H27N5O3 — CID 122007924

IUPAC1-[[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]carbamoyl]piperidine-3-carboxylic acid
SMILESCCC(NC(=O)N1CCCC(C(=O)O)C1)C(c1ccc(C)cc1)n1cncn1
InChIInChI=1S/C20H27N5O3/c1-3-17(23-20(28)24-10-4-5-16(11-24)19(26)27)18(25-13-21-12-22-25)15-8-6-14(2)7-9-15/h6-9,12-13,16-18H,3-5,10-11H2,1-2H3,(H,23,28)(H,26,27)
InChIKeyAJZMVVMZAKIEIZ-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.46
Rot. Bonds6

About 1-[[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]carbamoyl]piperidine-3-carboxylic acid

1-[[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122007924) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 1-[[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]carbamoyl]piperidine-3-carboxylic acid
PubChem CID122007924
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name1-[[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]carbamoyl]piperidine-3-carboxylic acid
SMILESCCC(NC(=O)N1CCCC(C(=O)O)C1)C(c1ccc(C)cc1)n1cncn1
InChIInChI=1S/C20H27N5O3/c1-3-17(23-20(28)24-10-4-5-16(11-24)19(26)27)18(25-13-21-12-22-25)15-8-6-14(2)7-9-15/h6-9,12-13,16-18H,3-5,10-11H2,1-2H3,(H,23,28)(H,26,27)
InChIKeyAJZMVVMZAKIEIZ-UHFFFAOYSA-N
XLogP2.46
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]carbamoyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3S)-1-[1-(4-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81119655
(2S,4S)-2-methyl-N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 120640248
(3R)-1-(1-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 81120555
(3S)-1-(hexan-3-ylcarbamoyl)piperidine-3-carboxylic acid
CID 81125361
N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 71909332
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(1R,2S)-1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide
CID 97095375
(3S)-1-N-phenyl-3-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-1,3-dicarboxamide
CID 40811999
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
1-[(2-methyl-2-phenylpentan-3-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122003412
1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 55149512
(3R)-1-(but-3-yn-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 104921713
3-(hydroxymethyl)-N-[1-(4-methylphenyl)propyl]piperidine-1-carboxamide
CID 110882612

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]carbamoyl]piperidine-3-carboxylic acid (CID 122007924) is 1-[[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]carbamoyl]piperidine-3-carboxylic acid is CCC(NC(=O)N1CCCC(C(=O)O)C1)C(c1ccc(C)cc1)n1cncn1.
What is the InChIKey of 1-[[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is AJZMVVMZAKIEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-3-17(23-20(28)24-10-4-5-16(11-24)19(26)27)18(25-13-21-12-22-25)15-8-6-14(2)7-9-15/h6-9,12-13,16-18H,3-5,10-11H2,1-2H3,(H,23,28)(H,26,27).
What are the key properties of 1-[[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]carbamoyl]piperidine-3-carboxylic acid?
1-[[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 385.47 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122007924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).