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

C29H31F6N5O2 — CID 118869052

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(2-ethylcyclohexyl)amino]-5-(1H-pyrazol-4-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCCC1CCCCC1Nc1ncc(-c2cn[nH]c2)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C29H31F6N5O2/c1-3-17-6-4-5-7-24(17)39-26-20(8-19(12-36-26)21-13-37-38-14-21)15-40-16(2)25(42-27(40)41)18-9-22(28(30,31)32)11-23(10-18)29(33,34)35/h8-14,16-17,24-25H,3-7,15H2,1-2H3,(H,36,39)(H,37,38)/t16-,17?,24?,25-/m0/s1
InChIKeyBJKWNLOCCLMFIT-GXYJLNOBSA-N
MW595.59 g/mol
LogP7.97
Rot. Bonds7

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(2-ethylcyclohexyl)amino]-5-(1H-pyrazol-4-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 118869052) has the molecular formula C29H31F6N5O2 and a molecular weight of 595.59 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(2-ethylcyclohexyl)amino]-5-(1H-pyrazol-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-[(2-ethylcyclohexyl)amino]-5-(1H-pyrazol-4-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID118869052
Molecular FormulaC29H31F6N5O2
Molecular Weight595.59 g/mol
Exact Mass595.24
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(2-ethylcyclohexyl)amino]-5-(1H-pyrazol-4-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCCC1CCCCC1Nc1ncc(-c2cn[nH]c2)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C29H31F6N5O2/c1-3-17-6-4-5-7-24(17)39-26-20(8-19(12-36-26)21-13-37-38-14-21)15-40-16(2)25(42-27(40)41)18-9-22(28(30,31)32)11-23(10-18)29(33,34)35/h8-14,16-17,24-25H,3-7,15H2,1-2H3,(H,36,39)(H,37,38)/t16-,17?,24?,25-/m0/s1
InChIKeyBJKWNLOCCLMFIT-GXYJLNOBSA-N
XLogP7.97
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.59
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(2-ethylcyclohexyl)amino]-5-(1H-pyrazol-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-[(2-ethylcyclohexyl)amino]-5-(1-methyltetrazol-5-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 118869037
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(2-ethylpiperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 118869067
5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-oxazolidin-2-one
CID 144726314
5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 123721540
(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
(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)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 85472273
(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
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-[ethyl(piperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 72944978
(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[5-(trifluoromethyl)-2-(2-trimethylsilylethynyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 162607211

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(2-ethylcyclohexyl)amino]-5-(1H-pyrazol-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-[(2-ethylcyclohexyl)amino]-5-(1H-pyrazol-4-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 118869052) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(2-ethylcyclohexyl)amino]-5-(1H-pyrazol-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-[(2-ethylcyclohexyl)amino]-5-(1H-pyrazol-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-[(2-ethylcyclohexyl)amino]-5-(1H-pyrazol-4-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one is CCC1CCCCC1Nc1ncc(-c2cn[nH]c2)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(2-ethylcyclohexyl)amino]-5-(1H-pyrazol-4-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is BJKWNLOCCLMFIT-GXYJLNOBSA-N. The full InChI is InChI=1S/C29H31F6N5O2/c1-3-17-6-4-5-7-24(17)39-26-20(8-19(12-36-26)21-13-37-38-14-21)15-40-16(2)25(42-27(40)41)18-9-22(28(30,31)32)11-23(10-18)29(33,34)35/h8-14,16-17,24-25H,3-7,15H2,1-2H3,(H,36,39)(H,37,38)/t16-,17?,24?,25-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(2-ethylcyclohexyl)amino]-5-(1H-pyrazol-4-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(2-ethylcyclohexyl)amino]-5-(1H-pyrazol-4-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 595.59 g/mol, XLogP of 7.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(2-ethylcyclohexyl)amino]-5-(1H-pyrazol-4-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 118869052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).