N-[(3S,4S)-1-cyclohexyl-3-[2-methoxyethyl(methyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide

C26H34F2N4O4 — CID 162653818

IUPACN-[(3S,4S)-1-cyclohexyl-3-[2-methoxyethyl(methyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
SMILESCOCCN(C)C(=O)[C@H]1CN(C2CCCCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C26H34F2N4O4/c1-31(12-13-35-2)26(34)20-16-32(18-6-4-3-5-7-18)11-10-22(20)29-25(33)23-15-24(36-30-23)19-9-8-17(27)14-21(19)28/h8-9,14-15,18,20,22H,3-7,10-13,16H2,1-2H3,(H,29,33)/t20-,22-/m0/s1
InChIKeyVPVBMDIFFJGSIT-UNMCSNQZSA-N
MW504.58 g/mol
LogP3.48
Rot. Bonds8

About N-[(3S,4S)-1-cyclohexyl-3-[2-methoxyethyl(methyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide

N-[(3S,4S)-1-cyclohexyl-3-[2-methoxyethyl(methyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide (PubChem CID 162653818) has the molecular formula C26H34F2N4O4 and a molecular weight of 504.58 g/mol. Its IUPAC name is N-[(3S,4S)-1-cyclohexyl-3-[2-methoxyethyl(methyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-cyclohexyl-3-[2-methoxyethyl(methyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
PubChem CID162653818
Molecular FormulaC26H34F2N4O4
Molecular Weight504.58 g/mol
Exact Mass504.25
IUPAC NameN-[(3S,4S)-1-cyclohexyl-3-[2-methoxyethyl(methyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
SMILESCOCCN(C)C(=O)[C@H]1CN(C2CCCCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C26H34F2N4O4/c1-31(12-13-35-2)26(34)20-16-32(18-6-4-3-5-7-18)11-10-22(20)29-25(33)23-15-24(36-30-23)19-9-8-17(27)14-21(19)28/h8-9,14-15,18,20,22H,3-7,10-13,16H2,1-2H3,(H,29,33)/t20-,22-/m0/s1
InChIKeyVPVBMDIFFJGSIT-UNMCSNQZSA-N
XLogP3.48
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Rupintrivir
CID 6440352
N-cyclopentyl-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093781
Morpholin-4-yl-(5-p-tolyl-isoxazol-3-yl)-methanone
CID 1093793
ethyl (2E,4S)-4-[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)formamido]butanamido]propanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6476897
(1S,5S)-4-((S)-3-(3,4-Difluoro-phenyl)-2-{3-[(5-methyl-isoxazole-3-carbonyl)-amino]-2-oxo-2H-pyridin-1-yl}-propionylamino)-5-(2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester
CID 6477670
(E)-(S)-4-{(2R,5S)-2-(4-Fluoro-benzyl)-6-methyl-5-[(5-methyl-isoxazole-3-carbonyl)-amino]-4-oxo-heptanoylamino}-5-((S)-2-oxo-piperidin-3-yl)-pent-2-enoic acid ethyl ester
CID 6478231
N-cyclohexyl-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093785
5-(2-chlorophenyl)-N-[2-(morpholin-4-yl)ethyl]-1,2-oxazole-3-carboxamide
CID 1093869
N-cyclopentyl-5-(4-fluorophenyl)isoxazole-3-carboxamide
CID 17252686
5-Phenylisoxazol-3-yl 4-phenylpiperazinyl ketone
CID 1250455
N-[3-(4-morpholinyl)propyl]-5-phenyl-3-isoxazolecarboxamide
CID 2217157
N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]propan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 127040522

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-cyclohexyl-3-[2-methoxyethyl(methyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(3S,4S)-1-cyclohexyl-3-[2-methoxyethyl(methyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide (CID 162653818) is N-[(3S,4S)-1-cyclohexyl-3-[2-methoxyethyl(methyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(3S,4S)-1-cyclohexyl-3-[2-methoxyethyl(methyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(3S,4S)-1-cyclohexyl-3-[2-methoxyethyl(methyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide is COCCN(C)C(=O)[C@H]1CN(C2CCCCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1.
What is the InChIKey of N-[(3S,4S)-1-cyclohexyl-3-[2-methoxyethyl(methyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is VPVBMDIFFJGSIT-UNMCSNQZSA-N. The full InChI is InChI=1S/C26H34F2N4O4/c1-31(12-13-35-2)26(34)20-16-32(18-6-4-3-5-7-18)11-10-22(20)29-25(33)23-15-24(36-30-23)19-9-8-17(27)14-21(19)28/h8-9,14-15,18,20,22H,3-7,10-13,16H2,1-2H3,(H,29,33)/t20-,22-/m0/s1.
What are the key properties of N-[(3S,4S)-1-cyclohexyl-3-[2-methoxyethyl(methyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
N-[(3S,4S)-1-cyclohexyl-3-[2-methoxyethyl(methyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 504.58 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-cyclohexyl-3-[2-methoxyethyl(methyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 162653818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).