(3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-methylcyclopentyl]piperidine-3-carboxylic acid

C22H25F2N3O4 — CID 151912713

IUPAC(3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-methylcyclopentyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1CCC[C@@H]1N1CC[C@@H](NC(=O)c2cc(-c3ccc(F)cc3F)on2)[C@H](C(=O)O)C1
InChIInChI=1S/C22H25F2N3O4/c1-12-3-2-4-19(12)27-8-7-17(15(11-27)22(29)30)25-21(28)18-10-20(31-26-18)14-6-5-13(23)9-16(14)24/h5-6,9-10,12,15,17,19H,2-4,7-8,11H2,1H3,(H,25,28)(H,29,30)/t12-,15-,17-,19+/m1/s1
InChIKeySVCOUCQGAFLZKH-XKHMPKOFSA-N
MW433.46 g/mol
LogP3.31
Rot. Bonds5

About (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-methylcyclopentyl]piperidine-3-carboxylic acid

(3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-methylcyclopentyl]piperidine-3-carboxylic acid (PubChem CID 151912713) has the molecular formula C22H25F2N3O4 and a molecular weight of 433.46 g/mol. Its IUPAC name is (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-methylcyclopentyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-methylcyclopentyl]piperidine-3-carboxylic acid
PubChem CID151912713
Molecular FormulaC22H25F2N3O4
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Name(3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-methylcyclopentyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1CCC[C@@H]1N1CC[C@@H](NC(=O)c2cc(-c3ccc(F)cc3F)on2)[C@H](C(=O)O)C1
InChIInChI=1S/C22H25F2N3O4/c1-12-3-2-4-19(12)27-8-7-17(15(11-27)22(29)30)25-21(28)18-10-20(31-26-18)14-6-5-13(23)9-16(14)24/h5-6,9-10,12,15,17,19H,2-4,7-8,11H2,1H3,(H,25,28)(H,29,30)/t12-,15-,17-,19+/m1/s1
InChIKeySVCOUCQGAFLZKH-XKHMPKOFSA-N
XLogP3.31
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-1-[(1S,2S)-2-methylcyclopentyl]-4-[[5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
CID 138676271
methyl (3S,4S)-1-cyclobutyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate
CID 134209318
5-(2,4-difluorophenyl)-N-[(3R,4R)-3-(dimethylcarbamoyl)-1-[(1S,2R)-2-ethylcyclopentyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide
CID 138676313
(3S,4S)-1-[(1R)-1-cyclopropylethyl]-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
CID 156757588
(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
(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(2R,3R)-3-hydroxybutan-2-yl]piperidine-3-carboxylic acid
CID 150577491
N-[1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 138676272
4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1-methylcyclobutyl)methyl]piperidine-3-carboxylic acid
CID 134209470
4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-hexan-3-ylpiperidine-3-carboxylic acid
CID 174979526
5-(2,4-difluorophenyl)-N-[(3R,4R)-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[methyl(2-phenylethyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide
CID 138676117
(3R,4R)-1-cyclopentyl-4-[[5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
CID 134209430

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-methylcyclopentyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-methylcyclopentyl]piperidine-3-carboxylic acid (CID 151912713) is (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-methylcyclopentyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-methylcyclopentyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-methylcyclopentyl]piperidine-3-carboxylic acid is C[C@@H]1CCC[C@@H]1N1CC[C@@H](NC(=O)c2cc(-c3ccc(F)cc3F)on2)[C@H](C(=O)O)C1.
What is the InChIKey of (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-methylcyclopentyl]piperidine-3-carboxylic acid?
The InChIKey is SVCOUCQGAFLZKH-XKHMPKOFSA-N. The full InChI is InChI=1S/C22H25F2N3O4/c1-12-3-2-4-19(12)27-8-7-17(15(11-27)22(29)30)25-21(28)18-10-20(31-26-18)14-6-5-13(23)9-16(14)24/h5-6,9-10,12,15,17,19H,2-4,7-8,11H2,1H3,(H,25,28)(H,29,30)/t12-,15-,17-,19+/m1/s1.
What are the key properties of (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-methylcyclopentyl]piperidine-3-carboxylic acid?
(3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-methylcyclopentyl]piperidine-3-carboxylic acid has a molecular weight of 433.46 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-methylcyclopentyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 151912713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).