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

C28H36F2N4O3 — CID 164607300

IUPACN-[(3R,4R)-3-[[(1R)-1-cyclobutylethyl]carbamoyl]-1-[(1R,2R)-2-methylcyclopentyl]piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2-oxazole-5-carboxamide
SMILESC[C@@H]1CCC[C@H]1N1CC[C@@H](NC(=O)c2cc(-c3ccc(F)cc3F)no2)[C@H](C(=O)N[C@H](C)C2CCC2)C1
InChIInChI=1S/C28H36F2N4O3/c1-16-5-3-8-25(16)34-12-11-23(21(15-34)27(35)31-17(2)18-6-4-7-18)32-28(36)26-14-24(33-37-26)20-10-9-19(29)13-22(20)30/h9-10,13-14,16-18,21,23,25H,3-8,11-12,15H2,1-2H3,(H,31,35)(H,32,36)/t16-,17-,21-,23-,25-/m1/s1
InChIKeyAMIXSPMNGKFRHD-YPUBDDMNSA-N
MW514.62 g/mol
LogP4.53
Rot. Bonds7

About 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

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 (PubChem CID 164607300) has the molecular formula C28H36F2N4O3 and a molecular weight of 514.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(3R,4R)-3-[[(1R)-1-cyclobutylethyl]carbamoyl]-1-[(1R,2R)-2-methylcyclopentyl]piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2-oxazole-5-carboxamide
PubChem CID164607300
Molecular FormulaC28H36F2N4O3
Molecular Weight514.62 g/mol
Exact Mass514.28
IUPAC NameN-[(3R,4R)-3-[[(1R)-1-cyclobutylethyl]carbamoyl]-1-[(1R,2R)-2-methylcyclopentyl]piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2-oxazole-5-carboxamide
SMILESC[C@@H]1CCC[C@H]1N1CC[C@@H](NC(=O)c2cc(-c3ccc(F)cc3F)no2)[C@H](C(=O)N[C@H](C)C2CCC2)C1
InChIInChI=1S/C28H36F2N4O3/c1-16-5-3-8-25(16)34-12-11-23(21(15-34)27(35)31-17(2)18-6-4-7-18)32-28(36)26-14-24(33-37-26)20-10-9-19(29)13-22(20)30/h9-10,13-14,16-18,21,23,25H,3-8,11-12,15H2,1-2H3,(H,31,35)(H,32,36)/t16-,17-,21-,23-,25-/m1/s1
InChIKeyAMIXSPMNGKFRHD-YPUBDDMNSA-N
XLogP4.53
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.53
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
N-[(3R,4R)-1-cyclohexyl-3-(dimethylcarbamoyl)piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2-oxazole-5-carboxamide
CID 138676418
1-(cyclopropylmethyl)-4-[[3-(2,4-difluorophenyl)-1,2-oxazole-5-carbonyl]amino]piperidine-3-carboxylic acid
CID 134209473
N-[(3S,4S)-1-cyclobutyl-3-(1-pyrimidin-2-ylethylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 164607348
(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
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
methyl (3S,4S)-1-cyclobutyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate
CID 134209318
N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-3-(2-fluorophenyl)-1,2-oxazole-5-carboxamide
CID 110165098
5-(2,4-difluorophenyl)-N-[(3R,4R)-3-(dimethylcarbamoyl)-1-[(1S,2R)-2-ethylcyclopentyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide
CID 138676313
1-cyclopentyl-4-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]piperidine-3-carboxylic acid
CID 134209273
(3S,4S)-1-[(1R)-1-cyclopropylethyl]-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
CID 156757588

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CCC[C@H]1N1CC[C@@H](NC(=O)c2cc(-c3ccc(F)cc3F)no2)[C@H](C(=O)N[C@H](C)C2CCC2)C1.
What is the InChIKey of 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?
The InChIKey is AMIXSPMNGKFRHD-YPUBDDMNSA-N. The full InChI is InChI=1S/C28H36F2N4O3/c1-16-5-3-8-25(16)34-12-11-23(21(15-34)27(35)31-17(2)18-6-4-7-18)32-28(36)26-14-24(33-37-26)20-10-9-19(29)13-22(20)30/h9-10,13-14,16-18,21,23,25H,3-8,11-12,15H2,1-2H3,(H,31,35)(H,32,36)/t16-,17-,21-,23-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 514.62 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164607300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).