chloromethyl 2-phenylmethoxybenzoate;[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 2-phenylmethoxybenzoate;4-[2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile

C74H59ClF4N10O8S2 — CID 161256238

IUPACchloromethyl 2-phenylmethoxybenzoate;[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 2-phenylmethoxybenzoate;4-[2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESC[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)C(Cn1cncn1)(OCOC(=O)c1ccccc1OCc1ccccc1)c1ccc(F)cc1F.C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1ccc(F)cc1F.O=C(OCCl)c1ccccc1OCc1ccccc1
InChIInChI=1S/C37H29F2N5O4S.C22H17F2N5OS.C15H13ClO3/c1-25(35-43-33(20-49-35)28-13-11-26(18-40)12-14-28)37(21-44-23-41-22-42-44,31-16-15-29(38)17-32(31)39)48-24-47-36(45)30-9-5-6-10-34(30)46-19-27-7-3-2-4-8-27;1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-7-6-17(23)8-19(18)24;16-11-19-15(17)13-8-4-5-9-14(13)18-10-12-6-2-1-3-7-12/h2-17,20,22-23,25H,19,21,24H2,1H3;2-8,10,12-14,30H,11H2,1H3;1-9H,10-11H2/t25-,37?;14-,22?;/m00./s1
InChIKeyVBYKOMZLKQPZLU-PDMTZQHFSA-N
MW1391.93 g/mol
LogP15.52
Rot. Bonds24

About chloromethyl 2-phenylmethoxybenzoate;[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 2-phenylmethoxybenzoate;4-[2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile

chloromethyl 2-phenylmethoxybenzoate;[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 2-phenylmethoxybenzoate;4-[2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 161256238) has the molecular formula C74H59ClF4N10O8S2 and a molecular weight of 1391.93 g/mol. Its IUPAC name is chloromethyl 2-phenylmethoxybenzoate;[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 2-phenylmethoxybenzoate;4-[2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Namechloromethyl 2-phenylmethoxybenzoate;[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 2-phenylmethoxybenzoate;4-[2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID161256238
Molecular FormulaC74H59ClF4N10O8S2
Molecular Weight1391.93 g/mol
Exact Mass1390.36
IUPAC Namechloromethyl 2-phenylmethoxybenzoate;[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 2-phenylmethoxybenzoate;4-[2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESC[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)C(Cn1cncn1)(OCOC(=O)c1ccccc1OCc1ccccc1)c1ccc(F)cc1F.C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1ccc(F)cc1F.O=C(OCCl)c1ccccc1OCc1ccccc1
InChIInChI=1S/C37H29F2N5O4S.C22H17F2N5OS.C15H13ClO3/c1-25(35-43-33(20-49-35)28-13-11-26(18-40)12-14-28)37(21-44-23-41-22-42-44,31-16-15-29(38)17-32(31)39)48-24-47-36(45)30-9-5-6-10-34(30)46-19-27-7-3-2-4-8-27;1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-7-6-17(23)8-19(18)24;16-11-19-15(17)13-8-4-5-9-14(13)18-10-12-6-2-1-3-7-12/h2-17,20,22-23,25H,19,21,24H2,1H3;2-8,10,12-14,30H,11H2,1H3;1-9H,10-11H2/t25-,37?;14-,22?;/m00./s1
InChIKeyVBYKOMZLKQPZLU-PDMTZQHFSA-N
XLogP15.52
TPSA235.30 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001391.93
LogP ≤ 515.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze chloromethyl 2-phenylmethoxybenzoate;[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 2-phenylmethoxybenzoate;4-[2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile with MolForge

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Related Compounds

[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-(2-ethylbutyl)benzoate
CID 59880300
[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 4-methylbenzoate;N-ethylethanamine
CID 70162090
[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-dimethylphosphoryloxybenzoate
CID 59914743
[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] dihydrogen phosphate
CID 59963583
[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxymethyl 4-(phosphonooxymethyl)benzoate
CID 59914748
[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] iodomethyl carbonate
CID 12046104
[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 4-[(2,2-dimethylpiperidin-1-yl)methyl]benzoate
CID 70160692
ditert-butyl [(2R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl phosphate
CID 71010509
[(2R,3R)-3-[4-(4-cyano(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl dipropan-2-yl phosphate
CID 53496379
[(2R,3R)-3-[4-[4-(tert-butylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl dihydrogen phosphate;[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl dihydrogen phosphate
CID 162038156
4-[2-[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-(2,4,5-trifluorophenyl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile
CID 22645608
[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxymethyl 4-(morpholin-4-ylmethyl)benzoate
CID 12046106

Frequently Asked Questions

What is the IUPAC name of chloromethyl 2-phenylmethoxybenzoate;[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 2-phenylmethoxybenzoate;4-[2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of chloromethyl 2-phenylmethoxybenzoate;[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 2-phenylmethoxybenzoate;4-[2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile (CID 161256238) is chloromethyl 2-phenylmethoxybenzoate;[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 2-phenylmethoxybenzoate;4-[2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for chloromethyl 2-phenylmethoxybenzoate;[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 2-phenylmethoxybenzoate;4-[2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for chloromethyl 2-phenylmethoxybenzoate;[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 2-phenylmethoxybenzoate;4-[2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile is C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)C(Cn1cncn1)(OCOC(=O)c1ccccc1OCc1ccccc1)c1ccc(F)cc1F.C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1ccc(F)cc1F.O=C(OCCl)c1ccccc1OCc1ccccc1.
What is the InChIKey of chloromethyl 2-phenylmethoxybenzoate;[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 2-phenylmethoxybenzoate;4-[2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is VBYKOMZLKQPZLU-PDMTZQHFSA-N. The full InChI is InChI=1S/C37H29F2N5O4S.C22H17F2N5OS.C15H13ClO3/c1-25(35-43-33(20-49-35)28-13-11-26(18-40)12-14-28)37(21-44-23-41-22-42-44,31-16-15-29(38)17-32(31)39)48-24-47-36(45)30-9-5-6-10-34(30)46-19-27-7-3-2-4-8-27;1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-7-6-17(23)8-19(18)24;16-11-19-15(17)13-8-4-5-9-14(13)18-10-12-6-2-1-3-7-12/h2-17,20,22-23,25H,19,21,24H2,1H3;2-8,10,12-14,30H,11H2,1H3;1-9H,10-11H2/t25-,37?;14-,22?;/m00./s1.
What are the key properties of chloromethyl 2-phenylmethoxybenzoate;[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 2-phenylmethoxybenzoate;4-[2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile?
chloromethyl 2-phenylmethoxybenzoate;[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 2-phenylmethoxybenzoate;4-[2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 1391.93 g/mol, XLogP of 15.52, 24 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 2-phenylmethoxybenzoate;[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 2-phenylmethoxybenzoate;4-[2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 161256238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).