(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

C28H31F6N7O2 — CID 118869037

IUPAC(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
SMILESCCC1CCCCC1Nc1ncc(-c2nnnn2C)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C28H31F6N7O2/c1-4-16-7-5-6-8-22(16)36-24-19(9-18(13-35-24)25-37-38-39-40(25)3)14-41-15(2)23(43-26(41)42)17-10-20(27(29,30)31)12-21(11-17)28(32,33)34/h9-13,15-16,22-23H,4-8,14H2,1-3H3,(H,35,36)/t15-,16?,22?,23-/m0/s1
InChIKeyRZTGCJYZWXHAOA-HTQOJBQBSA-N
MW611.59 g/mol
LogP6.77
Rot. Bonds7

About (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

(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 (PubChem CID 118869037) has the molecular formula C28H31F6N7O2 and a molecular weight of 611.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118869037
Molecular FormulaC28H31F6N7O2
Molecular Weight611.59 g/mol
Exact Mass611.24
IUPAC Name(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
SMILESCCC1CCCCC1Nc1ncc(-c2nnnn2C)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C28H31F6N7O2/c1-4-16-7-5-6-8-22(16)36-24-19(9-18(13-35-24)25-37-38-39-40(25)3)14-41-15(2)23(43-26(41)42)17-10-20(27(29,30)31)12-21(11-17)28(32,33)34/h9-13,15-16,22-23H,4-8,14H2,1-3H3,(H,35,36)/t15-,16?,22?,23-/m0/s1
InChIKeyRZTGCJYZWXHAOA-HTQOJBQBSA-N
XLogP6.77
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.59
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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
5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-oxazolidin-2-one
CID 144726314
(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]-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
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)-3-[[2-[cyclohexyl(methyl)amino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 118880462

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1CCCCC1Nc1ncc(-c2nnnn2C)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-(1-methyltetrazol-5-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is RZTGCJYZWXHAOA-HTQOJBQBSA-N. The full InChI is InChI=1S/C28H31F6N7O2/c1-4-16-7-5-6-8-22(16)36-24-19(9-18(13-35-24)25-37-38-39-40(25)3)14-41-15(2)23(43-26(41)42)17-10-20(27(29,30)31)12-21(11-17)28(32,33)34/h9-13,15-16,22-23H,4-8,14H2,1-3H3,(H,35,36)/t15-,16?,22?,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 611.59 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-(1-methyltetrazol-5-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 118869037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).