(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-cyclopropyl-3-[2-fluoro-5-(2-hydroxyethyl)phenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one

C29H25F7N2O3 — CID 24970219

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-cyclopropyl-3-[2-fluoro-5-(2-hydroxyethyl)phenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1nc(C2CC2)ccc1-c1cc(CCO)ccc1F
InChIInChI=1S/C29H25F7N2O3/c1-15-26(18-11-19(28(31,32)33)13-20(12-18)29(34,35)36)41-27(40)38(15)14-25-21(5-7-24(37-25)17-3-4-17)22-10-16(8-9-39)2-6-23(22)30/h2,5-7,10-13,15,17,26,39H,3-4,8-9,14H2,1H3/t15-,26-/m0/s1
InChIKeyQRYQOTGPFAODOB-HAWMADMCSA-N
MW582.52 g/mol
LogP7.42
Rot. Bonds7

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-cyclopropyl-3-[2-fluoro-5-(2-hydroxyethyl)phenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-cyclopropyl-3-[2-fluoro-5-(2-hydroxyethyl)phenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 24970219) has the molecular formula C29H25F7N2O3 and a molecular weight of 582.52 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-cyclopropyl-3-[2-fluoro-5-(2-hydroxyethyl)phenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-cyclopropyl-3-[2-fluoro-5-(2-hydroxyethyl)phenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID24970219
Molecular FormulaC29H25F7N2O3
Molecular Weight582.52 g/mol
Exact Mass582.18
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-cyclopropyl-3-[2-fluoro-5-(2-hydroxyethyl)phenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1nc(C2CC2)ccc1-c1cc(CCO)ccc1F
InChIInChI=1S/C29H25F7N2O3/c1-15-26(18-11-19(28(31,32)33)13-20(12-18)29(34,35)36)41-27(40)38(15)14-25-21(5-7-24(37-25)17-3-4-17)22-10-16(8-9-39)2-6-23(22)30/h2,5-7,10-13,15,17,26,39H,3-4,8-9,14H2,1H3/t15-,26-/m0/s1
InChIKeyQRYQOTGPFAODOB-HAWMADMCSA-N
XLogP7.42
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.52
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-cyclopropyl-3-[2-fluoro-5-(2-hydroxyethyl)phenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-cyclopropyl-3-[2-fluoro-5-(2-hydroxyethyl)phenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-cyclopropyl-3-[2-fluoro-5-(2-hydroxyethyl)phenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 24970219) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-cyclopropyl-3-[2-fluoro-5-(2-hydroxyethyl)phenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-cyclopropyl-3-[2-fluoro-5-(2-hydroxyethyl)phenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-cyclopropyl-3-[2-fluoro-5-(2-hydroxyethyl)phenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one is C[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1nc(C2CC2)ccc1-c1cc(CCO)ccc1F.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-cyclopropyl-3-[2-fluoro-5-(2-hydroxyethyl)phenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is QRYQOTGPFAODOB-HAWMADMCSA-N. The full InChI is InChI=1S/C29H25F7N2O3/c1-15-26(18-11-19(28(31,32)33)13-20(12-18)29(34,35)36)41-27(40)38(15)14-25-21(5-7-24(37-25)17-3-4-17)22-10-16(8-9-39)2-6-23(22)30/h2,5-7,10-13,15,17,26,39H,3-4,8-9,14H2,1H3/t15-,26-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-cyclopropyl-3-[2-fluoro-5-(2-hydroxyethyl)phenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-cyclopropyl-3-[2-fluoro-5-(2-hydroxyethyl)phenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 582.52 g/mol, XLogP of 7.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-cyclopropyl-3-[2-fluoro-5-(2-hydroxyethyl)phenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 24970219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).