methyl 2-[4-[[3-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(1-fluoroethyl)-2-pyridinyl]-ethylamino]cyclohexyl]acetate

C31H36F7N3O4 — CID 123323361

IUPACmethyl 2-[4-[[3-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(1-fluoroethyl)-2-pyridinyl]-ethylamino]cyclohexyl]acetate
SMILESCCN(c1ncc(C(C)F)cc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C)C1CCC(CC(=O)OC)CC1
InChIInChI=1S/C31H36F7N3O4/c1-5-40(25-8-6-19(7-9-25)10-26(42)44-4)28-22(11-21(15-39-28)17(2)32)16-41-18(3)27(45-29(41)43)20-12-23(30(33,34)35)14-24(13-20)31(36,37)38/h11-15,17-19,25,27H,5-10,16H2,1-4H3
InChIKeyXVDVDKCBHWNPAR-UHFFFAOYSA-N
MW647.63 g/mol
LogP8.18
Rot. Bonds9

About methyl 2-[4-[[3-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(1-fluoroethyl)-2-pyridinyl]-ethylamino]cyclohexyl]acetate

methyl 2-[4-[[3-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(1-fluoroethyl)-2-pyridinyl]-ethylamino]cyclohexyl]acetate (PubChem CID 123323361) has the molecular formula C31H36F7N3O4 and a molecular weight of 647.63 g/mol. Its IUPAC name is methyl 2-[4-[[3-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(1-fluoroethyl)-2-pyridinyl]-ethylamino]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(1-fluoroethyl)-2-pyridinyl]-ethylamino]cyclohexyl]acetate
PubChem CID123323361
Molecular FormulaC31H36F7N3O4
Molecular Weight647.63 g/mol
Exact Mass647.26
IUPAC Namemethyl 2-[4-[[3-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(1-fluoroethyl)-2-pyridinyl]-ethylamino]cyclohexyl]acetate
SMILESCCN(c1ncc(C(C)F)cc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C)C1CCC(CC(=O)OC)CC1
InChIInChI=1S/C31H36F7N3O4/c1-5-40(25-8-6-19(7-9-25)10-26(42)44-4)28-22(11-21(15-39-28)17(2)32)16-41-18(3)27(45-29(41)43)20-12-23(30(33,34)35)14-24(13-20)31(36,37)38/h11-15,17-19,25,27H,5-10,16H2,1-4H3
InChIKeyXVDVDKCBHWNPAR-UHFFFAOYSA-N
XLogP8.18
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.63
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[[3-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(1-fluoroethyl)-2-pyridinyl]-ethylamino]cyclohexyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

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
5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-(1-propanoylpiperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 123261791
(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
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
(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)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 85472904
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-thiophen-3-yl-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 85473281
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
5-[5-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-[cyclohexyl(ethyl)amino]-3-pyridinyl]thiophene-2-carbonitrile
CID 123913612
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 85471475
(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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(1-fluoroethyl)-2-pyridinyl]-ethylamino]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[[3-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(1-fluoroethyl)-2-pyridinyl]-ethylamino]cyclohexyl]acetate (CID 123323361) is methyl 2-[4-[[3-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(1-fluoroethyl)-2-pyridinyl]-ethylamino]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[[3-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(1-fluoroethyl)-2-pyridinyl]-ethylamino]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[[3-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(1-fluoroethyl)-2-pyridinyl]-ethylamino]cyclohexyl]acetate is CCN(c1ncc(C(C)F)cc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C)C1CCC(CC(=O)OC)CC1.
What is the InChIKey of methyl 2-[4-[[3-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(1-fluoroethyl)-2-pyridinyl]-ethylamino]cyclohexyl]acetate?
The InChIKey is XVDVDKCBHWNPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F7N3O4/c1-5-40(25-8-6-19(7-9-25)10-26(42)44-4)28-22(11-21(15-39-28)17(2)32)16-41-18(3)27(45-29(41)43)20-12-23(30(33,34)35)14-24(13-20)31(36,37)38/h11-15,17-19,25,27H,5-10,16H2,1-4H3.
What are the key properties of methyl 2-[4-[[3-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(1-fluoroethyl)-2-pyridinyl]-ethylamino]cyclohexyl]acetate?
methyl 2-[4-[[3-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(1-fluoroethyl)-2-pyridinyl]-ethylamino]cyclohexyl]acetate has a molecular weight of 647.63 g/mol, XLogP of 8.18, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(1-fluoroethyl)-2-pyridinyl]-ethylamino]cyclohexyl]acetate is sourced from PubChem (CID 123323361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).