N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-4-(3,4,5-trifluorophenyl)-1,3-oxazolidine-3-carboxamide

C28H33F3N4O4 — CID 22049486

IUPACN-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-4-(3,4,5-trifluorophenyl)-1,3-oxazolidine-3-carboxamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(CCCNC(=O)N3C(=O)OCC3c3cc(F)c(F)c(F)c3)CC2)c1
InChIInChI=1S/C28H33F3N4O4/c1-17(2)26(36)33-21-6-3-5-19(13-21)18-7-11-34(12-8-18)10-4-9-32-27(37)35-24(16-39-28(35)38)20-14-22(29)25(31)23(30)15-20/h3,5-6,13-15,17-18,24H,4,7-12,16H2,1-2H3,(H,32,37)(H,33,36)
InChIKeyQNLVKERVAUXOLH-UHFFFAOYSA-N
MW546.59 g/mol
LogP5.17
Rot. Bonds8

About N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-4-(3,4,5-trifluorophenyl)-1,3-oxazolidine-3-carboxamide

N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-4-(3,4,5-trifluorophenyl)-1,3-oxazolidine-3-carboxamide (PubChem CID 22049486) has the molecular formula C28H33F3N4O4 and a molecular weight of 546.59 g/mol. Its IUPAC name is N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-4-(3,4,5-trifluorophenyl)-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-4-(3,4,5-trifluorophenyl)-1,3-oxazolidine-3-carboxamide
PubChem CID22049486
Molecular FormulaC28H33F3N4O4
Molecular Weight546.59 g/mol
Exact Mass546.25
IUPAC NameN-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-4-(3,4,5-trifluorophenyl)-1,3-oxazolidine-3-carboxamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(CCCNC(=O)N3C(=O)OCC3c3cc(F)c(F)c(F)c3)CC2)c1
InChIInChI=1S/C28H33F3N4O4/c1-17(2)26(36)33-21-6-3-5-19(13-21)18-7-11-34(12-8-18)10-4-9-32-27(37)35-24(16-39-28(35)38)20-14-22(29)25(31)23(30)15-20/h3,5-6,13-15,17-18,24H,4,7-12,16H2,1-2H3,(H,32,37)(H,33,36)
InChIKeyQNLVKERVAUXOLH-UHFFFAOYSA-N
XLogP5.17
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.59
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[1-[3-(1-anilinoethenylamino)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 89383026
N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-acetyl-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-4,5-dihydropyrimidine-3-carboxamide
CID 91290011
N-[3-[1-(2-aminoethyl)piperidin-4-yl]phenyl]-2-methylpropanamide
CID 16757469
2-(4-chlorophenyl)-2-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]propanamide
CID 10458014
3,5-dichloro-N-[4-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]butyl]benzamide
CID 22048745
N-[3-[1-[5-(4-fluorophenyl)-5-oxopentyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049378
1,2-difluorobenzene;ethane;methyl 6-(methoxymethyl)-3-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 142108713
2-methyl-N-[3-[1-(5-oxo-5-phenylpentyl)piperidin-4-yl]phenyl]propanamide
CID 22049393
(6S)-6-(3,4-difluorophenyl)-4-(methoxymethyl)-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide
CID 91182718
5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-3-phenyl-1,2-oxazole-4-carboxamide
CID 22048939
N-[3-[1-[3-(2-bromophenoxy)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049496
N-[3-[1-[6-[(2,2-diphenylacetyl)amino]hexyl]piperidin-4-yl]phenyl]propanamide
CID 142203741

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-4-(3,4,5-trifluorophenyl)-1,3-oxazolidine-3-carboxamide?
The IUPAC name of N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-4-(3,4,5-trifluorophenyl)-1,3-oxazolidine-3-carboxamide (CID 22049486) is N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-4-(3,4,5-trifluorophenyl)-1,3-oxazolidine-3-carboxamide.
What is the SMILES notation for N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-4-(3,4,5-trifluorophenyl)-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-4-(3,4,5-trifluorophenyl)-1,3-oxazolidine-3-carboxamide is CC(C)C(=O)Nc1cccc(C2CCN(CCCNC(=O)N3C(=O)OCC3c3cc(F)c(F)c(F)c3)CC2)c1.
What is the InChIKey of N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-4-(3,4,5-trifluorophenyl)-1,3-oxazolidine-3-carboxamide?
The InChIKey is QNLVKERVAUXOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O4/c1-17(2)26(36)33-21-6-3-5-19(13-21)18-7-11-34(12-8-18)10-4-9-32-27(37)35-24(16-39-28(35)38)20-14-22(29)25(31)23(30)15-20/h3,5-6,13-15,17-18,24H,4,7-12,16H2,1-2H3,(H,32,37)(H,33,36).
What are the key properties of N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-4-(3,4,5-trifluorophenyl)-1,3-oxazolidine-3-carboxamide?
N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-4-(3,4,5-trifluorophenyl)-1,3-oxazolidine-3-carboxamide has a molecular weight of 546.59 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-4-(3,4,5-trifluorophenyl)-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 22049486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).