(3R,4R)-1-(cyclopropylmethyl)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylic acid

C19H21F2N5O3 — CID 134209518

IUPAC(3R,4R)-1-(cyclopropylmethyl)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylic acid
SMILESO=C(N[C@@H]1CCN(CC2CC2)C[C@H]1C(=O)O)c1cn(-c2ccc(F)cc2F)nn1
InChIInChI=1S/C19H21F2N5O3/c20-12-3-4-17(14(21)7-12)26-10-16(23-24-26)18(27)22-15-5-6-25(8-11-1-2-11)9-13(15)19(28)29/h3-4,7,10-11,13,15H,1-2,5-6,8-9H2,(H,22,27)(H,28,29)/t13-,15-/m1/s1
InChIKeyZNFHAPBTZTUMEB-UKRRQHHQSA-N
MW405.41 g/mol
LogP1.46
Rot. Bonds6

About (3R,4R)-1-(cyclopropylmethyl)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylic acid

(3R,4R)-1-(cyclopropylmethyl)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylic acid (PubChem CID 134209518) has the molecular formula C19H21F2N5O3 and a molecular weight of 405.41 g/mol. Its IUPAC name is (3R,4R)-1-(cyclopropylmethyl)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(cyclopropylmethyl)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylic acid
PubChem CID134209518
Molecular FormulaC19H21F2N5O3
Molecular Weight405.41 g/mol
Exact Mass405.16
IUPAC Name(3R,4R)-1-(cyclopropylmethyl)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylic acid
SMILESO=C(N[C@@H]1CCN(CC2CC2)C[C@H]1C(=O)O)c1cn(-c2ccc(F)cc2F)nn1
InChIInChI=1S/C19H21F2N5O3/c20-12-3-4-17(14(21)7-12)26-10-16(23-24-26)18(27)22-15-5-6-25(8-11-1-2-11)9-13(15)19(28)29/h3-4,7,10-11,13,15H,1-2,5-6,8-9H2,(H,22,27)(H,28,29)/t13-,15-/m1/s1
InChIKeyZNFHAPBTZTUMEB-UKRRQHHQSA-N
XLogP1.46
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4R)-1-(cyclopropylmethyl)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylic acid with MolForge

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Related Compounds

4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylic acid
CID 134209263
methyl (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylate
CID 174979508
(3S,4S)-1-(cyclopropylmethyl)-4-[[4-(2,4-difluorophenyl)-1,3-oxazole-2-carbonyl]amino]piperidine-3-carboxylic acid
CID 138676274
1-(cyclopropylmethyl)-4-[[3-(2,4-difluorophenyl)-1,2-oxazole-5-carbonyl]amino]piperidine-3-carboxylic acid
CID 134209473
N-[(3R,4R)-1-(cyclopropylmethyl)-3-(methoxymethylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 134209326
(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
CID 134209497
(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-(2-methylpropyl)piperidine-3-carboxylic acid
CID 134210401
(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 134209960
ethyl 1-[[(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carbonyl]amino]cyclopropane-1-carboxylate
CID 138676199
4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1-methylcyclobutyl)methyl]piperidine-3-carboxylic acid
CID 134209470
(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid;2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]-9H-fluoren-1-amine
CID 158213853
4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-hexan-3-ylpiperidine-3-carboxylic acid
CID 174979526

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(cyclopropylmethyl)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(cyclopropylmethyl)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylic acid (CID 134209518) is (3R,4R)-1-(cyclopropylmethyl)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(cyclopropylmethyl)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(cyclopropylmethyl)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylic acid is O=C(N[C@@H]1CCN(CC2CC2)C[C@H]1C(=O)O)c1cn(-c2ccc(F)cc2F)nn1.
What is the InChIKey of (3R,4R)-1-(cyclopropylmethyl)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylic acid?
The InChIKey is ZNFHAPBTZTUMEB-UKRRQHHQSA-N. The full InChI is InChI=1S/C19H21F2N5O3/c20-12-3-4-17(14(21)7-12)26-10-16(23-24-26)18(27)22-15-5-6-25(8-11-1-2-11)9-13(15)19(28)29/h3-4,7,10-11,13,15H,1-2,5-6,8-9H2,(H,22,27)(H,28,29)/t13-,15-/m1/s1.
What are the key properties of (3R,4R)-1-(cyclopropylmethyl)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylic acid?
(3R,4R)-1-(cyclopropylmethyl)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylic acid has a molecular weight of 405.41 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(cyclopropylmethyl)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylic acid is sourced from PubChem (CID 134209518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).