[(1S)-1-pyridin-2-ylethyl] (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-hydroxycyclohexyl]piperidine-3-carboxylate

C29H32F2N4O5 — CID 153324505

IUPAC[(1S)-1-pyridin-2-ylethyl] (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-hydroxycyclohexyl]piperidine-3-carboxylate
SMILESC[C@H](OC(=O)[C@@H]1CN([C@H]2CCCC[C@H]2O)CC[C@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1)c1ccccn1
InChIInChI=1S/C29H32F2N4O5/c1-17(22-6-4-5-12-32-22)39-29(38)20-16-35(25-7-2-3-8-26(25)36)13-11-23(20)33-28(37)24-15-27(40-34-24)19-10-9-18(30)14-21(19)31/h4-6,9-10,12,14-15,17,20,23,25-26,36H,2-3,7-8,11,13,16H2,1H3,(H,33,37)/t17-,20+,23+,25-,26+/m0/s1
InChIKeyBEYXNVOKPPXRSV-SCHUCOLSSA-N
MW554.59 g/mol
LogP4.04
Rot. Bonds7

About [(1S)-1-pyridin-2-ylethyl] (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-hydroxycyclohexyl]piperidine-3-carboxylate

[(1S)-1-pyridin-2-ylethyl] (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-hydroxycyclohexyl]piperidine-3-carboxylate (PubChem CID 153324505) has the molecular formula C29H32F2N4O5 and a molecular weight of 554.59 g/mol. Its IUPAC name is [(1S)-1-pyridin-2-ylethyl] (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-hydroxycyclohexyl]piperidine-3-carboxylate.

Molecular Properties

Compound Name[(1S)-1-pyridin-2-ylethyl] (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-hydroxycyclohexyl]piperidine-3-carboxylate
PubChem CID153324505
Molecular FormulaC29H32F2N4O5
Molecular Weight554.59 g/mol
Exact Mass554.23
IUPAC Name[(1S)-1-pyridin-2-ylethyl] (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-hydroxycyclohexyl]piperidine-3-carboxylate
SMILESC[C@H](OC(=O)[C@@H]1CN([C@H]2CCCC[C@H]2O)CC[C@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1)c1ccccn1
InChIInChI=1S/C29H32F2N4O5/c1-17(22-6-4-5-12-32-22)39-29(38)20-16-35(25-7-2-3-8-26(25)36)13-11-23(20)33-28(37)24-15-27(40-34-24)19-10-9-18(30)14-21(19)31/h4-6,9-10,12,14-15,17,20,23,25-26,36H,2-3,7-8,11,13,16H2,1H3,(H,33,37)/t17-,20+,23+,25-,26+/m0/s1
InChIKeyBEYXNVOKPPXRSV-SCHUCOLSSA-N
XLogP4.04
TPSA117.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.59
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1S)-1-pyridin-2-ylethyl] (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-hydroxycyclohexyl]piperidine-3-carboxylate with MolForge

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Related Compounds

(3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1R,2S)-2-hydroxycyclohexyl]piperidine-3-carboxylic acid;2-[(1R)-1-pyridin-2-ylethyl]-9H-fluoren-1-amine
CID 159009326
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
methyl (3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;2-pyridin-2-ylethanamine
CID 172742529
methyl (3R,4R)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;2-pyridin-2-ylethanamine
CID 172742528
methyl (3S,4S)-1-cyclobutyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate
CID 134209318
(3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-methylcyclopentyl]piperidine-3-carboxylic acid
CID 151912713
N-[(3S,4S)-1-cyclobutyl-3-(1-pyrimidin-2-ylethylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 164607348
N-[1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 138676272
N-[(3R,4S)-1-cyclohexyl-3-[[(1R)-1-(6-methyl-2-pyridinyl)ethyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 164607308
5-(2,4-difluorophenyl)-N-[(3R,4R)-3-(dimethylcarbamoyl)-1-[(1S,2R)-2-ethylcyclopentyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide
CID 138676313
N-[(3R,4R)-1-cyclohexyl-3-[methyl(2-phenylethyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 138676097
(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-(2-methylpropyl)piperidine-3-carboxylic acid
CID 134210401

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-pyridin-2-ylethyl] (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-hydroxycyclohexyl]piperidine-3-carboxylate?
The IUPAC name of [(1S)-1-pyridin-2-ylethyl] (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-hydroxycyclohexyl]piperidine-3-carboxylate (CID 153324505) is [(1S)-1-pyridin-2-ylethyl] (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-hydroxycyclohexyl]piperidine-3-carboxylate.
What is the SMILES notation for [(1S)-1-pyridin-2-ylethyl] (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-hydroxycyclohexyl]piperidine-3-carboxylate?
The canonical SMILES for [(1S)-1-pyridin-2-ylethyl] (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-hydroxycyclohexyl]piperidine-3-carboxylate is C[C@H](OC(=O)[C@@H]1CN([C@H]2CCCC[C@H]2O)CC[C@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1)c1ccccn1.
What is the InChIKey of [(1S)-1-pyridin-2-ylethyl] (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-hydroxycyclohexyl]piperidine-3-carboxylate?
The InChIKey is BEYXNVOKPPXRSV-SCHUCOLSSA-N. The full InChI is InChI=1S/C29H32F2N4O5/c1-17(22-6-4-5-12-32-22)39-29(38)20-16-35(25-7-2-3-8-26(25)36)13-11-23(20)33-28(37)24-15-27(40-34-24)19-10-9-18(30)14-21(19)31/h4-6,9-10,12,14-15,17,20,23,25-26,36H,2-3,7-8,11,13,16H2,1H3,(H,33,37)/t17-,20+,23+,25-,26+/m0/s1.
What are the key properties of [(1S)-1-pyridin-2-ylethyl] (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-hydroxycyclohexyl]piperidine-3-carboxylate?
[(1S)-1-pyridin-2-ylethyl] (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-hydroxycyclohexyl]piperidine-3-carboxylate has a molecular weight of 554.59 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-pyridin-2-ylethyl] (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-hydroxycyclohexyl]piperidine-3-carboxylate is sourced from PubChem (CID 153324505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).