(4S,5R)-3-[[6-(azetidin-1-yl)-3-[3-(3-hydroxypropyl)-6-methoxycyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

C31H33F6N3O4 — CID 88581414

IUPAC(4S,5R)-3-[[6-(azetidin-1-yl)-3-[3-(3-hydroxypropyl)-6-methoxycyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOC1=CCC(CCCO)C=C1c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C31H33F6N3O4/c1-18-28(20-14-21(30(32,33)34)16-22(15-20)31(35,36)37)44-29(42)40(18)17-25-23(7-9-27(38-25)39-10-4-11-39)24-13-19(5-3-12-41)6-8-26(24)43-2/h7-9,13-16,18-19,28,41H,3-6,10-12,17H2,1-2H3/t18-,19?,28-/m0/s1
InChIKeyGMBHKGFFYDYYJQ-LQBCKQNNSA-N
MW625.61 g/mol
LogP7.12
Rot. Bonds9

About (4S,5R)-3-[[6-(azetidin-1-yl)-3-[3-(3-hydroxypropyl)-6-methoxycyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-3-[[6-(azetidin-1-yl)-3-[3-(3-hydroxypropyl)-6-methoxycyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 88581414) has the molecular formula C31H33F6N3O4 and a molecular weight of 625.61 g/mol. Its IUPAC name is (4S,5R)-3-[[6-(azetidin-1-yl)-3-[3-(3-hydroxypropyl)-6-methoxycyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[[6-(azetidin-1-yl)-3-[3-(3-hydroxypropyl)-6-methoxycyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID88581414
Molecular FormulaC31H33F6N3O4
Molecular Weight625.61 g/mol
Exact Mass625.24
IUPAC Name(4S,5R)-3-[[6-(azetidin-1-yl)-3-[3-(3-hydroxypropyl)-6-methoxycyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOC1=CCC(CCCO)C=C1c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C31H33F6N3O4/c1-18-28(20-14-21(30(32,33)34)16-22(15-20)31(35,36)37)44-29(42)40(18)17-25-23(7-9-27(38-25)39-10-4-11-39)24-13-19(5-3-12-41)6-8-26(24)43-2/h7-9,13-16,18-19,28,41H,3-6,10-12,17H2,1-2H3/t18-,19?,28-/m0/s1
InChIKeyGMBHKGFFYDYYJQ-LQBCKQNNSA-N
XLogP7.12
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.61
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S,5R)-3-[[6-(azetidin-1-yl)-3-[3-(3-hydroxypropyl)-6-methoxycyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[6-(azetidin-1-yl)-3-[3-(3-hydroxypropyl)-6-methoxycyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[[6-(azetidin-1-yl)-3-[3-(3-hydroxypropyl)-6-methoxycyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (CID 88581414) is (4S,5R)-3-[[6-(azetidin-1-yl)-3-[3-(3-hydroxypropyl)-6-methoxycyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-[[6-(azetidin-1-yl)-3-[3-(3-hydroxypropyl)-6-methoxycyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[[6-(azetidin-1-yl)-3-[3-(3-hydroxypropyl)-6-methoxycyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is COC1=CCC(CCCO)C=C1c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of (4S,5R)-3-[[6-(azetidin-1-yl)-3-[3-(3-hydroxypropyl)-6-methoxycyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is GMBHKGFFYDYYJQ-LQBCKQNNSA-N. The full InChI is InChI=1S/C31H33F6N3O4/c1-18-28(20-14-21(30(32,33)34)16-22(15-20)31(35,36)37)44-29(42)40(18)17-25-23(7-9-27(38-25)39-10-4-11-39)24-13-19(5-3-12-41)6-8-26(24)43-2/h7-9,13-16,18-19,28,41H,3-6,10-12,17H2,1-2H3/t18-,19?,28-/m0/s1.
What are the key properties of (4S,5R)-3-[[6-(azetidin-1-yl)-3-[3-(3-hydroxypropyl)-6-methoxycyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-3-[[6-(azetidin-1-yl)-3-[3-(3-hydroxypropyl)-6-methoxycyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 625.61 g/mol, XLogP of 7.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[[6-(azetidin-1-yl)-3-[3-(3-hydroxypropyl)-6-methoxycyclohexa-1,5-dien-1-yl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 88581414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).