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

C33H31F7N2O3 — CID 24970134

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-cyclopropyl-3-[2-fluoro-5-(4-hydroxycyclohexyl)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(C2CCC(O)CC2)ccc1F
InChIInChI=1S/C33H31F7N2O3/c1-17-30(21-12-22(32(35,36)37)15-23(13-21)33(38,39)40)45-31(44)42(17)16-29-25(9-11-28(41-29)19-2-3-19)26-14-20(6-10-27(26)34)18-4-7-24(43)8-5-18/h6,9-15,17-19,24,30,43H,2-5,7-8,16H2,1H3/t17-,18?,24?,30-/m0/s1
InChIKeyPCEGHIJHSMVQEI-OGVIXDQGSA-N
MW636.61 g/mol
LogP8.90
Rot. Bonds6

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-cyclopropyl-3-[2-fluoro-5-(4-hydroxycyclohexyl)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-(4-hydroxycyclohexyl)phenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 24970134) has the molecular formula C33H31F7N2O3 and a molecular weight of 636.61 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-cyclopropyl-3-[2-fluoro-5-(4-hydroxycyclohexyl)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-(4-hydroxycyclohexyl)phenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID24970134
Molecular FormulaC33H31F7N2O3
Molecular Weight636.61 g/mol
Exact Mass636.22
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-cyclopropyl-3-[2-fluoro-5-(4-hydroxycyclohexyl)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(C2CCC(O)CC2)ccc1F
InChIInChI=1S/C33H31F7N2O3/c1-17-30(21-12-22(32(35,36)37)15-23(13-21)33(38,39)40)45-31(44)42(17)16-29-25(9-11-28(41-29)19-2-3-19)26-14-20(6-10-27(26)34)18-4-7-24(43)8-5-18/h6,9-15,17-19,24,30,43H,2-5,7-8,16H2,1H3/t17-,18?,24?,30-/m0/s1
InChIKeyPCEGHIJHSMVQEI-OGVIXDQGSA-N
XLogP8.90
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.61
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-[5-(4-hydroxycyclohexyl)-2-methoxyphenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 24970057
(4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methylphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 126692058
4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid
CID 118600379
(4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-4-methyl-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 126691562
(4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopentyl-2-methoxyphenyl)-4-methyl-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 126691935
(4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-2-pyridinyl]methyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 126691867
4-[3-[6-(azetidin-1-yl)-2-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methyl-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid
CID 126691725
4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid
CID 118601042
5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 123721540
methyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfanylpyrimidin-5-yl]-2-fluorophenyl]-3-methylbenzoate
CID 86704620
(5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclohexyl-2-methoxyphenyl)-2-pyridinyl]methyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 126692087
methyl 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-chlorophenyl]cyclohexane-1-carboxylate
CID 88581463

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-cyclopropyl-3-[2-fluoro-5-(4-hydroxycyclohexyl)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-(4-hydroxycyclohexyl)phenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 24970134) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-cyclopropyl-3-[2-fluoro-5-(4-hydroxycyclohexyl)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-(4-hydroxycyclohexyl)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-(4-hydroxycyclohexyl)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(C2CCC(O)CC2)ccc1F.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-cyclopropyl-3-[2-fluoro-5-(4-hydroxycyclohexyl)phenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is PCEGHIJHSMVQEI-OGVIXDQGSA-N. The full InChI is InChI=1S/C33H31F7N2O3/c1-17-30(21-12-22(32(35,36)37)15-23(13-21)33(38,39)40)45-31(44)42(17)16-29-25(9-11-28(41-29)19-2-3-19)26-14-20(6-10-27(26)34)18-4-7-24(43)8-5-18/h6,9-15,17-19,24,30,43H,2-5,7-8,16H2,1H3/t17-,18?,24?,30-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-cyclopropyl-3-[2-fluoro-5-(4-hydroxycyclohexyl)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-(4-hydroxycyclohexyl)phenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 636.61 g/mol, XLogP of 8.90, 6 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-(4-hydroxycyclohexyl)phenyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 24970134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).