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

C30H33F6N5O2 — CID 85472776

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-(2-methylpyrazol-3-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-(2-methylpyrazol-3-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 85472776) has the molecular formula C30H33F6N5O2 and a molecular weight of 609.62 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-(2-methylpyrazol-3-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-(2-methylpyrazol-3-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 85472776
• Molecular Formula: C30H33F6N5O2
• Molecular Weight: 609.62 g/mol
• Exact Mass: 609.25
• IUPAC Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-(2-methylpyrazol-3-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: CCN(c1ncc(-c2ccnn2C)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C)C1CCCCC1
• InChI: InChI=1S/C30H33F6N5O2/c1-4-40(24-8-6-5-7-9-24)27-21(12-20(16-37-27)25-10-11-38-39(25)3)17-41-18(2)26(43-28(41)42)19-13-22(29(31,32)33)15-23(14-19)30(34,35)36/h10-16,18,24,26H,4-9,17H2,1-3H3/t18-,26-/m0/s1
• InChIKey: IZWCNQVLVPWWSM-QYBDOPJKSA-N
• XLogP: 7.76
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.62
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-(2-methylpyrazol-3-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-(2-methylpyrazol-3-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 85472776) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-(2-methylpyrazol-3-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-(2-methylpyrazol-3-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-(2-methylpyrazol-3-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one is CCN(c1ncc(-c2ccnn2C)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-(2-methylpyrazol-3-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The InChIKey is IZWCNQVLVPWWSM-QYBDOPJKSA-N. The full InChI is InChI=1S/C30H33F6N5O2/c1-4-40(24-8-6-5-7-9-24)27-21(12-20(16-37-27)25-10-11-38-39(25)3)17-41-18(2)26(43-28(41)42)19-13-22(29(31,32)33)15-23(14-19)30(34,35)36/h10-16,18,24,26H,4-9,17H2,1-3H3/t18-,26-/m0/s1.

What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-(2-methylpyrazol-3-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-(2-methylpyrazol-3-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 609.62 g/mol, XLogP of 7.76, 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-(2-methylpyrazol-3-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 85472776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).