(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

C34H35F6N3O3 — CID 126691935

IUPAC(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
SMILESCOc1ccc(C2CCCC2)cc1-c1c(C)cc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C34H35F6N3O3/c1-19-13-29(42-11-6-12-42)41-27(30(19)26-16-22(9-10-28(26)45-3)21-7-4-5-8-21)18-43-20(2)31(46-32(43)44)23-14-24(33(35,36)37)17-25(15-23)34(38,39)40/h9-10,13-17,20-21,31H,4-8,11-12,18H2,1-3H3/t20-,31-/m0/s1
InChIKeyLWTRRWPBPNPHBN-GEFUHLBYSA-N
MW647.66 g/mol
LogP9.05
Rot. Bonds7

About (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

(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 (PubChem CID 126691935) has the molecular formula C34H35F6N3O3 and a molecular weight of 647.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126691935
Molecular FormulaC34H35F6N3O3
Molecular Weight647.66 g/mol
Exact Mass647.26
IUPAC Name(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
SMILESCOc1ccc(C2CCCC2)cc1-c1c(C)cc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C34H35F6N3O3/c1-19-13-29(42-11-6-12-42)41-27(30(19)26-16-22(9-10-28(26)45-3)21-7-4-5-8-21)18-43-20(2)31(46-32(43)44)23-14-24(33(35,36)37)17-25(15-23)34(38,39)40/h9-10,13-17,20-21,31H,4-8,11-12,18H2,1-3H3/t20-,31-/m0/s1
InChIKeyLWTRRWPBPNPHBN-GEFUHLBYSA-N
XLogP9.05
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.66
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
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-methylphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 126692058
(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
methyl 3-[3-[6-(azetidin-1-yl)-4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]propanoate
CID 118600351
(4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-iodo-2-methoxyphenyl)-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 86704603
3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-4-methyl-3-pyridinyl]-4-methoxyphenyl]propanoic acid
CID 56971379
(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
2-[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]-1,3-dimethyl-2,3-dihydropyrrole-5-carboxylic acid
CID 126691625
(4S,5R)-3-[[6-(azetidin-1-yl)-3-[5-(3-hydroxypropyl)-2-methoxyphenyl]-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 118600515

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C2CCCC2)cc1-c1c(C)cc(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-(5-cyclopentyl-2-methoxyphenyl)-4-methyl-2-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is LWTRRWPBPNPHBN-GEFUHLBYSA-N. The full InChI is InChI=1S/C34H35F6N3O3/c1-19-13-29(42-11-6-12-42)41-27(30(19)26-16-22(9-10-28(26)45-3)21-7-4-5-8-21)18-43-20(2)31(46-32(43)44)23-14-24(33(35,36)37)17-25(15-23)34(38,39)40/h9-10,13-17,20-21,31H,4-8,11-12,18H2,1-3H3/t20-,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 647.66 g/mol, XLogP of 9.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126691935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).