(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

C54H65BrF6N10O4 — CID 157430696

IUPAC(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
SMILESCCN(c1ncc(-c2nnnn2C)cc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C)C1CCCCC1.CCN(c1ncc(Br)cc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C)C1CCCCC1
InChIInChI=1S/C28H34F3N7O2.C26H31BrF3N3O2/c1-5-37(23-9-7-6-8-10-23)25-21(13-20(15-32-25)26-33-34-35-36(26)4)16-38-18(3)24(40-27(38)39)19-11-17(2)12-22(14-19)28(29,30)31;1-4-32(22-8-6-5-7-9-22)24-19(13-21(27)14-31-24)15-33-17(3)23(35-25(33)34)18-10-16(2)11-20(12-18)26(28,29)30/h11-15,18,23-24H,5-10,16H2,1-4H3;10-14,17,22-23H,4-9,15H2,1-3H3/t18-,24-;17-,23-/m00/s1
InChIKeyBQMOLMRMSQSQRZ-WAXJNLPVSA-N
MW1112.07 g/mol
LogP13.25
Rot. Bonds13

About (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

(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 (PubChem CID 157430696) has the molecular formula C54H65BrF6N10O4 and a molecular weight of 1112.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157430696
Molecular FormulaC54H65BrF6N10O4
Molecular Weight1112.07 g/mol
Exact Mass1110.43
IUPAC Name(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
SMILESCCN(c1ncc(-c2nnnn2C)cc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C)C1CCCCC1.CCN(c1ncc(Br)cc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C)C1CCCCC1
InChIInChI=1S/C28H34F3N7O2.C26H31BrF3N3O2/c1-5-37(23-9-7-6-8-10-23)25-21(13-20(15-32-25)26-33-34-35-36(26)4)16-38-18(3)24(40-27(38)39)19-11-17(2)12-22(14-19)28(29,30)31;1-4-32(22-8-6-5-7-9-22)24-19(13-21(27)14-31-24)15-33-17(3)23(35-25(33)34)18-10-16(2)11-20(12-18)26(28,29)30/h11-15,18,23-24H,5-10,16H2,1-4H3;10-14,17,22-23H,4-9,15H2,1-3H3/t18-,24-;17-,23-/m00/s1
InChIKeyBQMOLMRMSQSQRZ-WAXJNLPVSA-N
XLogP13.25
TPSA134.94 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.07
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Related Compounds

(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-[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)-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
(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
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)-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
(4S,5R)-3-[[5-(azetidin-1-yl)-2-[ethyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 118880448
methyl 4-[ethyl-[5-methyl-3-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 118880436
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(c1ncc(-c2nnnn2C)cc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C)C1CCCCC1.CCN(c1ncc(Br)cc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C)C1CCCCC1.
What is the InChIKey of (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?
The InChIKey is BQMOLMRMSQSQRZ-WAXJNLPVSA-N. The full InChI is InChI=1S/C28H34F3N7O2.C26H31BrF3N3O2/c1-5-37(23-9-7-6-8-10-23)25-21(13-20(15-32-25)26-33-34-35-36(26)4)16-38-18(3)24(40-27(38)39)19-11-17(2)12-22(14-19)28(29,30)31;1-4-32(22-8-6-5-7-9-22)24-19(13-21(27)14-31-24)15-33-17(3)23(35-25(33)34)18-10-16(2)11-20(12-18)26(28,29)30/h11-15,18,23-24H,5-10,16H2,1-4H3;10-14,17,22-23H,4-9,15H2,1-3H3/t18-,24-;17-,23-/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 1112.07 g/mol, XLogP of 13.25, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157430696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).