(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one

C31H32F9N5O2 — CID 85472775

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCCN(c1ncc(-c2cc(C(F)(F)F)nn2C)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C)C1CCCCC1
InChIInChI=1S/C31H32F9N5O2/c1-4-44(23-8-6-5-7-9-23)27-20(10-19(15-41-27)24-14-25(31(38,39)40)42-43(24)3)16-45-17(2)26(47-28(45)46)18-11-21(29(32,33)34)13-22(12-18)30(35,36)37/h10-15,17,23,26H,4-9,16H2,1-3H3/t17-,26-/m0/s1
InChIKeyJUODBWXADXXLDB-QLXKLKPCSA-N
MW677.61 g/mol
LogP8.78
Rot. Bonds7

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 85472775) has the molecular formula C31H32F9N5O2 and a molecular weight of 677.61 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID85472775
Molecular FormulaC31H32F9N5O2
Molecular Weight677.61 g/mol
Exact Mass677.24
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCCN(c1ncc(-c2cc(C(F)(F)F)nn2C)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C)C1CCCCC1
InChIInChI=1S/C31H32F9N5O2/c1-4-44(23-8-6-5-7-9-23)27-20(10-19(15-41-27)24-14-25(31(38,39)40)42-43(24)3)16-45-17(2)26(47-28(45)46)18-11-21(29(32,33)34)13-22(12-18)30(35,36)37/h10-15,17,23,26H,4-9,16H2,1-3H3/t17-,26-/m0/s1
InChIKeyJUODBWXADXXLDB-QLXKLKPCSA-N
XLogP8.78
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.61
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-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-[[2-[cyclohexyl(ethyl)amino]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 85472775) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one is CCN(c1ncc(-c2cc(C(F)(F)F)nn2C)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C)C1CCCCC1.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is JUODBWXADXXLDB-QLXKLKPCSA-N. The full InChI is InChI=1S/C31H32F9N5O2/c1-4-44(23-8-6-5-7-9-23)27-20(10-19(15-41-27)24-14-25(31(38,39)40)42-43(24)3)16-45-17(2)26(47-28(45)46)18-11-21(29(32,33)34)13-22(12-18)30(35,36)37/h10-15,17,23,26H,4-9,16H2,1-3H3/t17-,26-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 677.61 g/mol, XLogP of 8.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 85472775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).