N-[2-[[(4S,5R)-5-[(1E,3E,5E)-3,5-bis(trifluoromethyl)hepta-1,3,5-trienyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethoxy)phenyl]-N-(2-methylpropyl)cyclobutanecarboxamide

C30H33F9N2O4 — CID 89347445

IUPACN-[2-[[(4S,5R)-5-[(1E,3E,5E)-3,5-bis(trifluoromethyl)hepta-1,3,5-trienyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethoxy)phenyl]-N-(2-methylpropyl)cyclobutanecarboxamide
SMILESC/C=C(\C=C(/C=C/[C@H]1OC(=O)N(Cc2cc(OC(F)(F)F)ccc2N(CC(C)C)C(=O)C2CCC2)[C@H]1C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C30H33F9N2O4/c1-5-21(28(31,32)33)14-22(29(34,35)36)9-12-25-18(4)40(27(43)44-25)16-20-13-23(45-30(37,38)39)10-11-24(20)41(15-17(2)3)26(42)19-7-6-8-19/h5,9-14,17-19,25H,6-8,15-16H2,1-4H3/b12-9+,21-5+,22-14+/t18-,25+/m0/s1
InChIKeyUVFFADNZPRSWKR-DOQUNTNNSA-N
MW656.59 g/mol
LogP8.64
Rot. Bonds10

About N-[2-[[(4S,5R)-5-[(1E,3E,5E)-3,5-bis(trifluoromethyl)hepta-1,3,5-trienyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethoxy)phenyl]-N-(2-methylpropyl)cyclobutanecarboxamide

N-[2-[[(4S,5R)-5-[(1E,3E,5E)-3,5-bis(trifluoromethyl)hepta-1,3,5-trienyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethoxy)phenyl]-N-(2-methylpropyl)cyclobutanecarboxamide (PubChem CID 89347445) has the molecular formula C30H33F9N2O4 and a molecular weight of 656.59 g/mol. Its IUPAC name is N-[2-[[(4S,5R)-5-[(1E,3E,5E)-3,5-bis(trifluoromethyl)hepta-1,3,5-trienyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethoxy)phenyl]-N-(2-methylpropyl)cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-[[(4S,5R)-5-[(1E,3E,5E)-3,5-bis(trifluoromethyl)hepta-1,3,5-trienyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethoxy)phenyl]-N-(2-methylpropyl)cyclobutanecarboxamide
PubChem CID89347445
Molecular FormulaC30H33F9N2O4
Molecular Weight656.59 g/mol
Exact Mass656.23
IUPAC NameN-[2-[[(4S,5R)-5-[(1E,3E,5E)-3,5-bis(trifluoromethyl)hepta-1,3,5-trienyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethoxy)phenyl]-N-(2-methylpropyl)cyclobutanecarboxamide
SMILESC/C=C(\C=C(/C=C/[C@H]1OC(=O)N(Cc2cc(OC(F)(F)F)ccc2N(CC(C)C)C(=O)C2CCC2)[C@H]1C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C30H33F9N2O4/c1-5-21(28(31,32)33)14-22(29(34,35)36)9-12-25-18(4)40(27(43)44-25)16-20-13-23(45-30(37,38)39)10-11-24(20)41(15-17(2)3)26(42)19-7-6-8-19/h5,9-14,17-19,25H,6-8,15-16H2,1-4H3/b12-9+,21-5+,22-14+/t18-,25+/m0/s1
InChIKeyUVFFADNZPRSWKR-DOQUNTNNSA-N
XLogP8.64
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.59
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(4S,5R)-5-[(1E,3E,5E)-3,5-bis(trifluoromethyl)hepta-1,3,5-trienyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethoxy)phenyl]-N-(2-methylpropyl)cyclobutanecarboxamide?
The IUPAC name of N-[2-[[(4S,5R)-5-[(1E,3E,5E)-3,5-bis(trifluoromethyl)hepta-1,3,5-trienyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethoxy)phenyl]-N-(2-methylpropyl)cyclobutanecarboxamide (CID 89347445) is N-[2-[[(4S,5R)-5-[(1E,3E,5E)-3,5-bis(trifluoromethyl)hepta-1,3,5-trienyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethoxy)phenyl]-N-(2-methylpropyl)cyclobutanecarboxamide.
What is the SMILES notation for N-[2-[[(4S,5R)-5-[(1E,3E,5E)-3,5-bis(trifluoromethyl)hepta-1,3,5-trienyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethoxy)phenyl]-N-(2-methylpropyl)cyclobutanecarboxamide?
The canonical SMILES for N-[2-[[(4S,5R)-5-[(1E,3E,5E)-3,5-bis(trifluoromethyl)hepta-1,3,5-trienyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethoxy)phenyl]-N-(2-methylpropyl)cyclobutanecarboxamide is C/C=C(\C=C(/C=C/[C@H]1OC(=O)N(Cc2cc(OC(F)(F)F)ccc2N(CC(C)C)C(=O)C2CCC2)[C@H]1C)C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[2-[[(4S,5R)-5-[(1E,3E,5E)-3,5-bis(trifluoromethyl)hepta-1,3,5-trienyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethoxy)phenyl]-N-(2-methylpropyl)cyclobutanecarboxamide?
The InChIKey is UVFFADNZPRSWKR-DOQUNTNNSA-N. The full InChI is InChI=1S/C30H33F9N2O4/c1-5-21(28(31,32)33)14-22(29(34,35)36)9-12-25-18(4)40(27(43)44-25)16-20-13-23(45-30(37,38)39)10-11-24(20)41(15-17(2)3)26(42)19-7-6-8-19/h5,9-14,17-19,25H,6-8,15-16H2,1-4H3/b12-9+,21-5+,22-14+/t18-,25+/m0/s1.
What are the key properties of N-[2-[[(4S,5R)-5-[(1E,3E,5E)-3,5-bis(trifluoromethyl)hepta-1,3,5-trienyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethoxy)phenyl]-N-(2-methylpropyl)cyclobutanecarboxamide?
N-[2-[[(4S,5R)-5-[(1E,3E,5E)-3,5-bis(trifluoromethyl)hepta-1,3,5-trienyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethoxy)phenyl]-N-(2-methylpropyl)cyclobutanecarboxamide has a molecular weight of 656.59 g/mol, XLogP of 8.64, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(4S,5R)-5-[(1E,3E,5E)-3,5-bis(trifluoromethyl)hepta-1,3,5-trienyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethoxy)phenyl]-N-(2-methylpropyl)cyclobutanecarboxamide is sourced from PubChem (CID 89347445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).