(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

C30H33F6N5O2 — CID 85472904

IUPAC(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
SMILESCCN(c1ncc(-c2cnn(C)c2)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C)C1CCCCC1
InChIInChI=1S/C30H33F6N5O2/c1-4-40(25-8-6-5-7-9-25)27-21(10-20(14-37-27)22-15-38-39(3)16-22)17-41-18(2)26(43-28(41)42)19-11-23(29(31,32)33)13-24(12-19)30(34,35)36/h10-16,18,25-26H,4-9,17H2,1-3H3/t18-,26-/m0/s1
InChIKeySMJZJAMLGNWBGG-QYBDOPJKSA-N
MW609.62 g/mol
LogP7.76
Rot. Bonds7

About (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

(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 (PubChem CID 85472904) 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-(1-methylpyrazol-4-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-methylpyrazol-4-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID85472904
Molecular FormulaC30H33F6N5O2
Molecular Weight609.62 g/mol
Exact Mass609.25
IUPAC Name(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
SMILESCCN(c1ncc(-c2cnn(C)c2)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C)C1CCCCC1
InChIInChI=1S/C30H33F6N5O2/c1-4-40(25-8-6-5-7-9-25)27-21(10-20(14-37-27)22-15-38-39(3)16-22)17-41-18(2)26(43-28(41)42)19-11-23(29(31,32)33)13-24(12-19)30(34,35)36/h10-16,18,25-26H,4-9,17H2,1-3H3/t18-,26-/m0/s1
InChIKeySMJZJAMLGNWBGG-QYBDOPJKSA-N
XLogP7.76
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.62
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
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)-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)-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
(4S,5R)-3-[[5-bromo-2-[cyclohexyl(ethyl)amino]-3-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-3-[[2-[cyclohexyl(ethyl)amino]-5-(1-methyltetrazol-5-yl)-3-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 157430696
(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
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
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
5-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-[cyclohexyl(ethyl)amino]-N'-hydroxypyridine-3-carboximidamide;3-[5-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-[cyclohexyl(ethyl)amino]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 172954236
5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-[cyclohexyl(ethyl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 123191724
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(c1ncc(-c2cnn(C)c2)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-methylpyrazol-4-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is SMJZJAMLGNWBGG-QYBDOPJKSA-N. The full InChI is InChI=1S/C30H33F6N5O2/c1-4-40(25-8-6-5-7-9-25)27-21(10-20(14-37-27)22-15-38-39(3)16-22)17-41-18(2)26(43-28(41)42)19-11-23(29(31,32)33)13-24(12-19)30(34,35)36/h10-16,18,25-26H,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-(1-methylpyrazol-4-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-methylpyrazol-4-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-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 85472904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).