(3S,4S)-1-[(1S,2S)-2-methylcyclopentyl]-4-[[5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid

C22H24F3N3O4 — CID 138676271

IUPAC(3S,4S)-1-[(1S,2S)-2-methylcyclopentyl]-4-[[5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
SMILESC[C@H]1CCC[C@@H]1N1CC[C@H](NC(=O)c2cc(-c3c(F)cc(F)cc3F)on2)[C@@H](C(=O)O)C1
InChIInChI=1S/C22H24F3N3O4/c1-11-3-2-4-18(11)28-6-5-16(13(10-28)22(30)31)26-21(29)17-9-19(32-27-17)20-14(24)7-12(23)8-15(20)25/h7-9,11,13,16,18H,2-6,10H2,1H3,(H,26,29)(H,30,31)/t11-,13-,16-,18-/m0/s1
InChIKeyLXIVTPCUZSGUIE-BMGJLBJMSA-N
MW451.45 g/mol
LogP3.45
Rot. Bonds5

About (3S,4S)-1-[(1S,2S)-2-methylcyclopentyl]-4-[[5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid

(3S,4S)-1-[(1S,2S)-2-methylcyclopentyl]-4-[[5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid (PubChem CID 138676271) has the molecular formula C22H24F3N3O4 and a molecular weight of 451.45 g/mol. Its IUPAC name is (3S,4S)-1-[(1S,2S)-2-methylcyclopentyl]-4-[[5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(1S,2S)-2-methylcyclopentyl]-4-[[5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
PubChem CID138676271
Molecular FormulaC22H24F3N3O4
Molecular Weight451.45 g/mol
Exact Mass451.17
IUPAC Name(3S,4S)-1-[(1S,2S)-2-methylcyclopentyl]-4-[[5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
SMILESC[C@H]1CCC[C@@H]1N1CC[C@H](NC(=O)c2cc(-c3c(F)cc(F)cc3F)on2)[C@@H](C(=O)O)C1
InChIInChI=1S/C22H24F3N3O4/c1-11-3-2-4-18(11)28-6-5-16(13(10-28)22(30)31)26-21(29)17-9-19(32-27-17)20-14(24)7-12(23)8-15(20)25/h7-9,11,13,16,18H,2-6,10H2,1H3,(H,26,29)(H,30,31)/t11-,13-,16-,18-/m0/s1
InChIKeyLXIVTPCUZSGUIE-BMGJLBJMSA-N
XLogP3.45
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-methylcyclopentyl]piperidine-3-carboxylic acid
CID 151912713
(3R,4R)-1-cyclopentyl-4-[[5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
CID 134209430
(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-(2-methylpropyl)piperidine-3-carboxylic acid
CID 134210401
methyl (3S,4S)-1-cyclobutyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate
CID 134209318
(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 134209960
5-(2,4-difluorophenyl)-N-[(3R,4R)-3-(dimethylcarbamoyl)-1-[(1S,2R)-2-ethylcyclopentyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide
CID 138676313
4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1-methylcyclobutyl)methyl]piperidine-3-carboxylic acid
CID 134209470
(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-[(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-hexan-3-ylpiperidine-3-carboxylic acid
CID 174979526
N-[(3R,4R)-3-[[(1R)-1-cyclobutylethyl]carbamoyl]-1-[(1R,2R)-2-methylcyclopentyl]piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2-oxazole-5-carboxamide
CID 164607300

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(1S,2S)-2-methylcyclopentyl]-4-[[5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid?
The IUPAC name of (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) is (3S,4S)-1-[(1S,2S)-2-methylcyclopentyl]-4-[[5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(1S,2S)-2-methylcyclopentyl]-4-[[5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(1S,2S)-2-methylcyclopentyl]-4-[[5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid is C[C@H]1CCC[C@@H]1N1CC[C@H](NC(=O)c2cc(-c3c(F)cc(F)cc3F)on2)[C@@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[(1S,2S)-2-methylcyclopentyl]-4-[[5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid?
The InChIKey is LXIVTPCUZSGUIE-BMGJLBJMSA-N. The full InChI is InChI=1S/C22H24F3N3O4/c1-11-3-2-4-18(11)28-6-5-16(13(10-28)22(30)31)26-21(29)17-9-19(32-27-17)20-14(24)7-12(23)8-15(20)25/h7-9,11,13,16,18H,2-6,10H2,1H3,(H,26,29)(H,30,31)/t11-,13-,16-,18-/m0/s1.
What are the key properties of (3S,4S)-1-[(1S,2S)-2-methylcyclopentyl]-4-[[5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid?
(3S,4S)-1-[(1S,2S)-2-methylcyclopentyl]-4-[[5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid has a molecular weight of 451.45 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(1S,2S)-2-methylcyclopentyl]-4-[[5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid is sourced from PubChem (CID 138676271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).