(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;tert-butyl 2-[6-[cyclohexyl(ethyl)amino]-5-[[(4S)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]pyrrole-1-carboxylate

C61H74BrF6N7O6 — CID 158873939

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;tert-butyl 2-[6-[cyclohexyl(ethyl)amino]-5-[[(4S)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]pyrrole-1-carboxylate
SMILESCCN(c1ncc(-c2cccn2C(=O)OC(C)(C)C)cc1CN1C(=O)OC(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/C35H43F3N4O4.C26H31BrF3N3O2/c1-7-40(28-12-9-8-10-13-28)31-26(18-25(20-39-31)29-14-11-15-41(29)33(44)46-34(4,5)6)21-42-23(3)30(45-32(42)43)24-16-22(2)17-27(19-24)35(36,37)38;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/h11,14-20,23,28,30H,7-10,12-13,21H2,1-6H3;10-14,17,22-23H,4-9,15H2,1-3H3/t23-,30?;17-,23-/m00/s1
InChIKeyJCESGBTZTZZMAW-OAIPAYTISA-N
MW1195.20 g/mol
LogP16.31
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;tert-butyl 2-[6-[cyclohexyl(ethyl)amino]-5-[[(4S)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]pyrrole-1-carboxylate

(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;tert-butyl 2-[6-[cyclohexyl(ethyl)amino]-5-[[(4S)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]pyrrole-1-carboxylate (PubChem CID 158873939) has the molecular formula C61H74BrF6N7O6 and a molecular weight of 1195.20 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;tert-butyl 2-[6-[cyclohexyl(ethyl)amino]-5-[[(4S)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]pyrrole-1-carboxylate.

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;tert-butyl 2-[6-[cyclohexyl(ethyl)amino]-5-[[(4S)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]pyrrole-1-carboxylate
PubChem CID158873939
Molecular FormulaC61H74BrF6N7O6
Molecular Weight1195.20 g/mol
Exact Mass1193.48
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;tert-butyl 2-[6-[cyclohexyl(ethyl)amino]-5-[[(4S)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]pyrrole-1-carboxylate
SMILESCCN(c1ncc(-c2cccn2C(=O)OC(C)(C)C)cc1CN1C(=O)OC(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/C35H43F3N4O4.C26H31BrF3N3O2/c1-7-40(28-12-9-8-10-13-28)31-26(18-25(20-39-31)29-14-11-15-41(29)33(44)46-34(4,5)6)21-42-23(3)30(45-32(42)43)24-16-22(2)17-27(19-24)35(36,37)38;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/h11,14-20,23,28,30H,7-10,12-13,21H2,1-6H3;10-14,17,22-23H,4-9,15H2,1-3H3/t23-,30?;17-,23-/m00/s1
InChIKeyJCESGBTZTZZMAW-OAIPAYTISA-N
XLogP16.31
TPSA122.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001195.20
LogP ≤ 516.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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;tert-butyl 2-[6-[cyclohexyl(ethyl)amino]-5-[[(4S)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]pyrrole-1-carboxylate with MolForge

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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;tert-butyl 2-[6-[cyclohexyl(ethyl)amino]-5-[[(4S)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]pyrrole-1-carboxylate?
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;tert-butyl 2-[6-[cyclohexyl(ethyl)amino]-5-[[(4S)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]pyrrole-1-carboxylate (CID 158873939) 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;tert-butyl 2-[6-[cyclohexyl(ethyl)amino]-5-[[(4S)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]pyrrole-1-carboxylate.
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;tert-butyl 2-[6-[cyclohexyl(ethyl)amino]-5-[[(4S)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]pyrrole-1-carboxylate?
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;tert-butyl 2-[6-[cyclohexyl(ethyl)amino]-5-[[(4S)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]pyrrole-1-carboxylate is CCN(c1ncc(-c2cccn2C(=O)OC(C)(C)C)cc1CN1C(=O)OC(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;tert-butyl 2-[6-[cyclohexyl(ethyl)amino]-5-[[(4S)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]pyrrole-1-carboxylate?
The InChIKey is JCESGBTZTZZMAW-OAIPAYTISA-N. The full InChI is InChI=1S/C35H43F3N4O4.C26H31BrF3N3O2/c1-7-40(28-12-9-8-10-13-28)31-26(18-25(20-39-31)29-14-11-15-41(29)33(44)46-34(4,5)6)21-42-23(3)30(45-32(42)43)24-16-22(2)17-27(19-24)35(36,37)38;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/h11,14-20,23,28,30H,7-10,12-13,21H2,1-6H3;10-14,17,22-23H,4-9,15H2,1-3H3/t23-,30?;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;tert-butyl 2-[6-[cyclohexyl(ethyl)amino]-5-[[(4S)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]pyrrole-1-carboxylate?
(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;tert-butyl 2-[6-[cyclohexyl(ethyl)amino]-5-[[(4S)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]pyrrole-1-carboxylate has a molecular weight of 1195.20 g/mol, XLogP of 16.31, 13 rotatable bonds, 0 hydrogen bond donors, and 11 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;tert-butyl 2-[6-[cyclohexyl(ethyl)amino]-5-[[(4S)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]pyrrole-1-carboxylate is sourced from PubChem (CID 158873939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).