5-(2,4-difluorophenyl)-N-[(3R,4R)-1-[(2R,3R)-3-hydroxybutan-2-yl]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide

C27H31F2N5O4 — CID 164607326

IUPAC5-(2,4-difluorophenyl)-N-[(3R,4R)-1-[(2R,3R)-3-hydroxybutan-2-yl]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide
SMILESC[C@H]([C@@H](C)O)N1CC[C@@H](NC(=O)c2cc(-c3ccc(F)cc3F)on2)[C@H](C(=O)N[C@H](C)c2ccccn2)C1
InChIInChI=1S/C27H31F2N5O4/c1-15(22-6-4-5-10-30-22)31-26(36)20-14-34(16(2)17(3)35)11-9-23(20)32-27(37)24-13-25(38-33-24)19-8-7-18(28)12-21(19)29/h4-8,10,12-13,15-17,20,23,35H,9,11,14H2,1-3H3,(H,31,36)(H,32,37)/t15-,16-,17-,20-,23-/m1/s1
InChIKeyCMDLCLKOCWDOEV-VNJMDSNPSA-N
MW527.57 g/mol
LogP3.08
Rot. Bonds8

About 5-(2,4-difluorophenyl)-N-[(3R,4R)-1-[(2R,3R)-3-hydroxybutan-2-yl]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide

5-(2,4-difluorophenyl)-N-[(3R,4R)-1-[(2R,3R)-3-hydroxybutan-2-yl]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide (PubChem CID 164607326) has the molecular formula C27H31F2N5O4 and a molecular weight of 527.57 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-N-[(3R,4R)-1-[(2R,3R)-3-hydroxybutan-2-yl]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)-N-[(3R,4R)-1-[(2R,3R)-3-hydroxybutan-2-yl]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide
PubChem CID164607326
Molecular FormulaC27H31F2N5O4
Molecular Weight527.57 g/mol
Exact Mass527.23
IUPAC Name5-(2,4-difluorophenyl)-N-[(3R,4R)-1-[(2R,3R)-3-hydroxybutan-2-yl]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide
SMILESC[C@H]([C@@H](C)O)N1CC[C@@H](NC(=O)c2cc(-c3ccc(F)cc3F)on2)[C@H](C(=O)N[C@H](C)c2ccccn2)C1
InChIInChI=1S/C27H31F2N5O4/c1-15(22-6-4-5-10-30-22)31-26(36)20-14-34(16(2)17(3)35)11-9-23(20)32-27(37)24-13-25(38-33-24)19-8-7-18(28)12-21(19)29/h4-8,10,12-13,15-17,20,23,35H,9,11,14H2,1-3H3,(H,31,36)(H,32,37)/t15-,16-,17-,20-,23-/m1/s1
InChIKeyCMDLCLKOCWDOEV-VNJMDSNPSA-N
XLogP3.08
TPSA120.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-(2,4-difluorophenyl)-N-[(3R,4R)-1-[(2R,3R)-3-hydroxybutan-2-yl]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide with MolForge

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Related Compounds

N-[(3S,4S)-1-cyclohexyl-3-(2-pyridin-2-ylpropan-2-ylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 141678041
5-phenyl-N-(2-pyridinylmethyl)-3-isoxazolecarboxamide
CID 973877
5-phenyl-N-(3-pyridinylmethyl)-3-isoxazolecarboxamide
CID 973868
N-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
CID 25125725
5-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-1,2-oxazole-3-carboxamide
CID 25126050
N-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
CID 25126382
5-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-1,2-oxazole-3-carboxamide
CID 25126710
(3S,6R)-4-[5-(4-fluorophenyl)isoxazole-3-carbonyl]-3-isobutyl-6-(1H-pyrrol-2-yl)piperazin-2-one
CID 68158217
(3S,6R)-4-(5-(4-fluorophenyl)isoxazole-3-carbonyl)-3-isobutyl-6-(oxazol-5-yl)piperazin-2-one
CID 68158458
5-(2,4-difluorophenyl)-N-[(3S,4S)-1-ethyl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide
CID 141677902
5-(2,4-difluorophenyl)-N-[(3S,4S)-1-(3-fluoropropyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide
CID 141677922
5-(2,4-difluorophenyl)-N-[(3S,4S)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide
CID 141677926

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)-N-[(3R,4R)-1-[(2R,3R)-3-hydroxybutan-2-yl]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(2,4-difluorophenyl)-N-[(3R,4R)-1-[(2R,3R)-3-hydroxybutan-2-yl]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide (CID 164607326) is 5-(2,4-difluorophenyl)-N-[(3R,4R)-1-[(2R,3R)-3-hydroxybutan-2-yl]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(2,4-difluorophenyl)-N-[(3R,4R)-1-[(2R,3R)-3-hydroxybutan-2-yl]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(2,4-difluorophenyl)-N-[(3R,4R)-1-[(2R,3R)-3-hydroxybutan-2-yl]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide is C[C@H]([C@@H](C)O)N1CC[C@@H](NC(=O)c2cc(-c3ccc(F)cc3F)on2)[C@H](C(=O)N[C@H](C)c2ccccn2)C1.
What is the InChIKey of 5-(2,4-difluorophenyl)-N-[(3R,4R)-1-[(2R,3R)-3-hydroxybutan-2-yl]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is CMDLCLKOCWDOEV-VNJMDSNPSA-N. The full InChI is InChI=1S/C27H31F2N5O4/c1-15(22-6-4-5-10-30-22)31-26(36)20-14-34(16(2)17(3)35)11-9-23(20)32-27(37)24-13-25(38-33-24)19-8-7-18(28)12-21(19)29/h4-8,10,12-13,15-17,20,23,35H,9,11,14H2,1-3H3,(H,31,36)(H,32,37)/t15-,16-,17-,20-,23-/m1/s1.
What are the key properties of 5-(2,4-difluorophenyl)-N-[(3R,4R)-1-[(2R,3R)-3-hydroxybutan-2-yl]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide?
5-(2,4-difluorophenyl)-N-[(3R,4R)-1-[(2R,3R)-3-hydroxybutan-2-yl]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 527.57 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)-N-[(3R,4R)-1-[(2R,3R)-3-hydroxybutan-2-yl]-3-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 164607326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).