(4S,5R)-4-methyl-3-[[5-methyl-2-[methyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-3-[[5-methyl-2-(oxan-4-ylmethyl)-3-pyridinyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

C50H59F6N5O6 — CID 161436858

IUPAC(4S,5R)-4-methyl-3-[[5-methyl-2-[methyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-3-[[5-methyl-2-(oxan-4-ylmethyl)-3-pyridinyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCc1cc([C@H]2OC(=O)N(Cc3cc(C)cnc3CC3CCOCC3)[C@H]2C)cc(C(F)(F)F)c1.Cc1cc([C@H]2OC(=O)N(Cc3cc(C)cnc3N(C)C3CCOCC3)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C25H30F3N3O3.C25H29F3N2O3/c1-15-9-18(12-20(11-15)25(26,27)28)22-17(3)31(24(32)34-22)14-19-10-16(2)13-29-23(19)30(4)21-5-7-33-8-6-21;1-15-8-19(12-21(10-15)25(26,27)28)23-17(3)30(24(31)33-23)14-20-9-16(2)13-29-22(20)11-18-4-6-32-7-5-18/h9-13,17,21-22H,5-8,14H2,1-4H3;8-10,12-13,17-18,23H,4-7,11,14H2,1-3H3/t17-,22-;17-,23-/m00/s1
InChIKeyVYTJHLYYYXRQCA-XCZZVLHSSA-N
MW940.04 g/mol
LogP11.18
Rot. Bonds10

About (4S,5R)-4-methyl-3-[[5-methyl-2-[methyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-3-[[5-methyl-2-(oxan-4-ylmethyl)-3-pyridinyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

(4S,5R)-4-methyl-3-[[5-methyl-2-[methyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-3-[[5-methyl-2-(oxan-4-ylmethyl)-3-pyridinyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 161436858) has the molecular formula C50H59F6N5O6 and a molecular weight of 940.04 g/mol. Its IUPAC name is (4S,5R)-4-methyl-3-[[5-methyl-2-[methyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-3-[[5-methyl-2-(oxan-4-ylmethyl)-3-pyridinyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-methyl-3-[[5-methyl-2-[methyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-3-[[5-methyl-2-(oxan-4-ylmethyl)-3-pyridinyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
PubChem CID161436858
Molecular FormulaC50H59F6N5O6
Molecular Weight940.04 g/mol
Exact Mass939.44
IUPAC Name(4S,5R)-4-methyl-3-[[5-methyl-2-[methyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-3-[[5-methyl-2-(oxan-4-ylmethyl)-3-pyridinyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCc1cc([C@H]2OC(=O)N(Cc3cc(C)cnc3CC3CCOCC3)[C@H]2C)cc(C(F)(F)F)c1.Cc1cc([C@H]2OC(=O)N(Cc3cc(C)cnc3N(C)C3CCOCC3)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C25H30F3N3O3.C25H29F3N2O3/c1-15-9-18(12-20(11-15)25(26,27)28)22-17(3)31(24(32)34-22)14-19-10-16(2)13-29-23(19)30(4)21-5-7-33-8-6-21;1-15-8-19(12-21(10-15)25(26,27)28)23-17(3)30(24(31)33-23)14-20-9-16(2)13-29-22(20)11-18-4-6-32-7-5-18/h9-13,17,21-22H,5-8,14H2,1-4H3;8-10,12-13,17-18,23H,4-7,11,14H2,1-3H3/t17-,22-;17-,23-/m00/s1
InChIKeyVYTJHLYYYXRQCA-XCZZVLHSSA-N
XLogP11.18
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.04
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (4S,5R)-4-methyl-3-[[5-methyl-2-[methyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-3-[[5-methyl-2-(oxan-4-ylmethyl)-3-pyridinyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

2-chloro-5-methylpyridine-3-carbaldehyde;(4S,5R)-3-[[2-[cyclobutyl(oxan-4-yl)amino]-5-methyl-3-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 162064055
(4S,5R)-3-[[2-[cyclohexyl(methyl)amino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 118880462
(4S,5R)-3-[[2-[ethyl(thian-4-yl)amino]-5-methyl-3-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 118880428
(4S,5R)-3-[[5-(azetidin-1-yl)-2-[ethyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 118880448
(4S,5R)-3-[[3-(cyclohexylmethyl)pyrazin-2-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 158003063
methyl 4-[ethyl-[5-methyl-3-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 118880436
4-[ethyl-[5-methyl-3-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-pyridinyl]amino]-N,N-dimethylpiperidine-1-carboxamide;(4S,5R)-3-[[2-[ethyl(piperidin-4-yl)amino]-5-methyl-3-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 159209918
(4S)-3-[[2-[cyclohexyl(ethyl)amino]-5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 118880469
(4S,5R)-3-[[5-bromo-2-(3-fluoroazetidin-1-yl)-4-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 118600344
3-[[2-[(1-acetylpiperidin-4-yl)-ethylamino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 123588514
(4S,5R)-3-[[2-[(1-acetylpiperidin-4-yl)-ethylamino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 72944979
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl(piperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 72944978

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-methyl-3-[[5-methyl-2-[methyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-3-[[5-methyl-2-(oxan-4-ylmethyl)-3-pyridinyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-4-methyl-3-[[5-methyl-2-[methyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-3-[[5-methyl-2-(oxan-4-ylmethyl)-3-pyridinyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 161436858) is (4S,5R)-4-methyl-3-[[5-methyl-2-[methyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-3-[[5-methyl-2-(oxan-4-ylmethyl)-3-pyridinyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-4-methyl-3-[[5-methyl-2-[methyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-3-[[5-methyl-2-(oxan-4-ylmethyl)-3-pyridinyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-4-methyl-3-[[5-methyl-2-[methyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-3-[[5-methyl-2-(oxan-4-ylmethyl)-3-pyridinyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is Cc1cc([C@H]2OC(=O)N(Cc3cc(C)cnc3CC3CCOCC3)[C@H]2C)cc(C(F)(F)F)c1.Cc1cc([C@H]2OC(=O)N(Cc3cc(C)cnc3N(C)C3CCOCC3)[C@H]2C)cc(C(F)(F)F)c1.
What is the InChIKey of (4S,5R)-4-methyl-3-[[5-methyl-2-[methyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-3-[[5-methyl-2-(oxan-4-ylmethyl)-3-pyridinyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is VYTJHLYYYXRQCA-XCZZVLHSSA-N. The full InChI is InChI=1S/C25H30F3N3O3.C25H29F3N2O3/c1-15-9-18(12-20(11-15)25(26,27)28)22-17(3)31(24(32)34-22)14-19-10-16(2)13-29-23(19)30(4)21-5-7-33-8-6-21;1-15-8-19(12-21(10-15)25(26,27)28)23-17(3)30(24(31)33-23)14-20-9-16(2)13-29-22(20)11-18-4-6-32-7-5-18/h9-13,17,21-22H,5-8,14H2,1-4H3;8-10,12-13,17-18,23H,4-7,11,14H2,1-3H3/t17-,22-;17-,23-/m00/s1.
What are the key properties of (4S,5R)-4-methyl-3-[[5-methyl-2-[methyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-3-[[5-methyl-2-(oxan-4-ylmethyl)-3-pyridinyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
(4S,5R)-4-methyl-3-[[5-methyl-2-[methyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-3-[[5-methyl-2-(oxan-4-ylmethyl)-3-pyridinyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 940.04 g/mol, XLogP of 11.18, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-methyl-3-[[5-methyl-2-[methyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-4-methyl-3-[[5-methyl-2-(oxan-4-ylmethyl)-3-pyridinyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 161436858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).