(4S,5S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-[[5-(6-methyl-3-pyridinyl)tetrazol-2-yl]methyl]-1,3-oxazolidin-2-one;[(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;2-methyl-5-(2H-tetrazol-5-yl)pyridine

C47H38Cl2F4N12O7S — CID 161376765

IUPAC(4S,5S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-[[5-(6-methyl-3-pyridinyl)tetrazol-2-yl]methyl]-1,3-oxazolidin-2-one;[(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;2-methyl-5-(2H-tetrazol-5-yl)pyridine
SMILESCS(=O)(=O)OC[C@@H]1OC(=O)N(c2ccc(Cl)cc2)[C@H]1c1cc(F)cc(F)c1.Cc1ccc(-c2nn[nH]n2)cn1.Cc1ccc(-c2nnn(C[C@@H]3OC(=O)N(c4ccc(Cl)cc4)[C@H]3c3cc(F)cc(F)c3)n2)cn1
InChIInChI=1S/C23H17ClF2N6O2.C17H14ClF2NO5S.C7H7N5/c1-13-2-3-14(11-27-13)22-28-30-31(29-22)12-20-21(15-8-17(25)10-18(26)9-15)32(23(33)34-20)19-6-4-16(24)5-7-19;1-27(23,24)25-9-15-16(10-6-12(19)8-13(20)7-10)21(17(22)26-15)14-4-2-11(18)3-5-14;1-5-2-3-6(4-8-5)7-9-11-12-10-7/h2-11,20-21H,12H2,1H3;2-8,15-16H,9H2,1H3;2-4H,1H3,(H,9,10,11,12)/t20-,21-;15-,16-;/m00./s1
InChIKeyVREIMNCTZVKTOR-XEOWUYPVSA-N
MW1061.86 g/mol
LogP8.97
Rot. Bonds11

About (4S,5S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-[[5-(6-methyl-3-pyridinyl)tetrazol-2-yl]methyl]-1,3-oxazolidin-2-one;[(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;2-methyl-5-(2H-tetrazol-5-yl)pyridine

(4S,5S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-[[5-(6-methyl-3-pyridinyl)tetrazol-2-yl]methyl]-1,3-oxazolidin-2-one;[(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;2-methyl-5-(2H-tetrazol-5-yl)pyridine (PubChem CID 161376765) has the molecular formula C47H38Cl2F4N12O7S and a molecular weight of 1061.86 g/mol. Its IUPAC name is (4S,5S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-[[5-(6-methyl-3-pyridinyl)tetrazol-2-yl]methyl]-1,3-oxazolidin-2-one;[(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;2-methyl-5-(2H-tetrazol-5-yl)pyridine.

Molecular Properties

Compound Name(4S,5S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-[[5-(6-methyl-3-pyridinyl)tetrazol-2-yl]methyl]-1,3-oxazolidin-2-one;[(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;2-methyl-5-(2H-tetrazol-5-yl)pyridine
PubChem CID161376765
Molecular FormulaC47H38Cl2F4N12O7S
Molecular Weight1061.86 g/mol
Exact Mass1060.20
IUPAC Name(4S,5S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-[[5-(6-methyl-3-pyridinyl)tetrazol-2-yl]methyl]-1,3-oxazolidin-2-one;[(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;2-methyl-5-(2H-tetrazol-5-yl)pyridine
SMILESCS(=O)(=O)OC[C@@H]1OC(=O)N(c2ccc(Cl)cc2)[C@H]1c1cc(F)cc(F)c1.Cc1ccc(-c2nn[nH]n2)cn1.Cc1ccc(-c2nnn(C[C@@H]3OC(=O)N(c4ccc(Cl)cc4)[C@H]3c3cc(F)cc(F)c3)n2)cn1
InChIInChI=1S/C23H17ClF2N6O2.C17H14ClF2NO5S.C7H7N5/c1-13-2-3-14(11-27-13)22-28-30-31(29-22)12-20-21(15-8-17(25)10-18(26)9-15)32(23(33)34-20)19-6-4-16(24)5-7-19;1-27(23,24)25-9-15-16(10-6-12(19)8-13(20)7-10)21(17(22)26-15)14-4-2-11(18)3-5-14;1-5-2-3-6(4-8-5)7-9-11-12-10-7/h2-11,20-21H,12H2,1H3;2-8,15-16H,9H2,1H3;2-4H,1H3,(H,9,10,11,12)/t20-,21-;15-,16-;/m00./s1
InChIKeyVREIMNCTZVKTOR-XEOWUYPVSA-N
XLogP8.97
TPSA226.29 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.86
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4S,5S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-[[5-(6-methyl-3-pyridinyl)tetrazol-2-yl]methyl]-1,3-oxazolidin-2-one;[(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;2-methyl-5-(2H-tetrazol-5-yl)pyridine with MolForge

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Related Compounds

[(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 59485605
ethyl 2-[[(4S,5S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazole-5-carboxylate
CID 59485751
(4S,5R)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 24947444
(4R,5R)-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-5-[(4-phenyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
CID 24994309
(4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-[5-(2-oxopyrrolidin-1-yl)pentyl]-1,3-oxazolidin-2-one
CID 158815890
(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one
CID 59485763
(5S)-5-[(4-fluorophenoxy)methyl]-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-1,3-oxazolidin-2-one
CID 71069170
(4S,5S)-3-(4-chlorophenyl)-5-[[4-(diethylaminomethyl)triazol-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one;(4S,5S)-3-(4-chlorophenyl)-5-[[4-(hydroxymethyl)triazol-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one
CID 158366811
[(5R)-3-(3-fluoro-4-imidazol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 10760653
[3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 14368941
ethyl (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate
CID 59486050
(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5-dihydrotriazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 70852496

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-[[5-(6-methyl-3-pyridinyl)tetrazol-2-yl]methyl]-1,3-oxazolidin-2-one;[(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;2-methyl-5-(2H-tetrazol-5-yl)pyridine?
The IUPAC name of (4S,5S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-[[5-(6-methyl-3-pyridinyl)tetrazol-2-yl]methyl]-1,3-oxazolidin-2-one;[(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;2-methyl-5-(2H-tetrazol-5-yl)pyridine (CID 161376765) is (4S,5S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-[[5-(6-methyl-3-pyridinyl)tetrazol-2-yl]methyl]-1,3-oxazolidin-2-one;[(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;2-methyl-5-(2H-tetrazol-5-yl)pyridine.
What is the SMILES notation for (4S,5S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-[[5-(6-methyl-3-pyridinyl)tetrazol-2-yl]methyl]-1,3-oxazolidin-2-one;[(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;2-methyl-5-(2H-tetrazol-5-yl)pyridine?
The canonical SMILES for (4S,5S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-[[5-(6-methyl-3-pyridinyl)tetrazol-2-yl]methyl]-1,3-oxazolidin-2-one;[(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;2-methyl-5-(2H-tetrazol-5-yl)pyridine is CS(=O)(=O)OC[C@@H]1OC(=O)N(c2ccc(Cl)cc2)[C@H]1c1cc(F)cc(F)c1.Cc1ccc(-c2nn[nH]n2)cn1.Cc1ccc(-c2nnn(C[C@@H]3OC(=O)N(c4ccc(Cl)cc4)[C@H]3c3cc(F)cc(F)c3)n2)cn1.
What is the InChIKey of (4S,5S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-[[5-(6-methyl-3-pyridinyl)tetrazol-2-yl]methyl]-1,3-oxazolidin-2-one;[(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;2-methyl-5-(2H-tetrazol-5-yl)pyridine?
The InChIKey is VREIMNCTZVKTOR-XEOWUYPVSA-N. The full InChI is InChI=1S/C23H17ClF2N6O2.C17H14ClF2NO5S.C7H7N5/c1-13-2-3-14(11-27-13)22-28-30-31(29-22)12-20-21(15-8-17(25)10-18(26)9-15)32(23(33)34-20)19-6-4-16(24)5-7-19;1-27(23,24)25-9-15-16(10-6-12(19)8-13(20)7-10)21(17(22)26-15)14-4-2-11(18)3-5-14;1-5-2-3-6(4-8-5)7-9-11-12-10-7/h2-11,20-21H,12H2,1H3;2-8,15-16H,9H2,1H3;2-4H,1H3,(H,9,10,11,12)/t20-,21-;15-,16-;/m00./s1.
What are the key properties of (4S,5S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-[[5-(6-methyl-3-pyridinyl)tetrazol-2-yl]methyl]-1,3-oxazolidin-2-one;[(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;2-methyl-5-(2H-tetrazol-5-yl)pyridine?
(4S,5S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-[[5-(6-methyl-3-pyridinyl)tetrazol-2-yl]methyl]-1,3-oxazolidin-2-one;[(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;2-methyl-5-(2H-tetrazol-5-yl)pyridine has a molecular weight of 1061.86 g/mol, XLogP of 8.97, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-[[5-(6-methyl-3-pyridinyl)tetrazol-2-yl]methyl]-1,3-oxazolidin-2-one;[(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;2-methyl-5-(2H-tetrazol-5-yl)pyridine is sourced from PubChem (CID 161376765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).