3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide

C30H21F4N3O4S — CID 67149321

IUPAC3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide
SMILESCOc1c(OCc2cccc(C(N)=O)c2)cccc1[C@H]1SC(c2ccc(F)cc2)=NN1C(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C30H21F4N3O4S/c1-40-26-21(6-3-7-24(26)41-15-16-4-2-5-18(12-16)27(35)38)30-37(29(39)25-22(33)13-20(32)14-23(25)34)36-28(42-30)17-8-10-19(31)11-9-17/h2-14,30H,15H2,1H3,(H2,35,38)/t30-/m1/s1
InChIKeyBVZZKXZABBCVRX-SSEXGKCCSA-N
MW595.57 g/mol
LogP6.18
Rot. Bonds8

About 3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide

3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide (PubChem CID 67149321) has the molecular formula C30H21F4N3O4S and a molecular weight of 595.57 g/mol. Its IUPAC name is 3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide.

Molecular Properties

Compound Name3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide
PubChem CID67149321
Molecular FormulaC30H21F4N3O4S
Molecular Weight595.57 g/mol
Exact Mass595.12
IUPAC Name3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide
SMILESCOc1c(OCc2cccc(C(N)=O)c2)cccc1[C@H]1SC(c2ccc(F)cc2)=NN1C(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C30H21F4N3O4S/c1-40-26-21(6-3-7-24(26)41-15-16-4-2-5-18(12-16)27(35)38)30-37(29(39)25-22(33)13-20(32)14-23(25)34)36-28(42-30)17-8-10-19(31)11-9-17/h2-14,30H,15H2,1H3,(H2,35,38)/t30-/m1/s1
InChIKeyBVZZKXZABBCVRX-SSEXGKCCSA-N
XLogP6.18
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.57
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide
CID 67149267
3-[[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]methyl]benzamide;[5-(4-fluorophenyl)-2-[2-tri(propan-2-yl)silyloxyphenyl]-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
CID 88861641
2-[4-[[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]acetic acid
CID 67149249
[2-[3-[[4-(1-aminoethenyl)phenyl]methoxy]-2-methoxyphenyl]-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone;(2,6-difluoro-4-methoxyphenyl)-[2-[2-(difluoromethoxy)phenyl]-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone;1-[3-[[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]ethanone
CID 159288991
3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzoic acid
CID 67149319
3-[[3-[5-(4-fluorophenyl)-3-(2-methylbenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzoic acid
CID 67149158
[(2R)-2-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
CID 67149491
N-(1,3-dioxolan-2-ylmethyl)-2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]acetamide
CID 67149297
2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-pyrimidin-4-ylacetamide
CID 58025866
[(2R)-5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
CID 58025937
1-[4-[[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]ethanone
CID 67149467
2-[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide
CID 67149458

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide?
The IUPAC name of 3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide (CID 67149321) is 3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide.
What is the SMILES notation for 3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide?
The canonical SMILES for 3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide is COc1c(OCc2cccc(C(N)=O)c2)cccc1[C@H]1SC(c2ccc(F)cc2)=NN1C(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of 3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide?
The InChIKey is BVZZKXZABBCVRX-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H21F4N3O4S/c1-40-26-21(6-3-7-24(26)41-15-16-4-2-5-18(12-16)27(35)38)30-37(29(39)25-22(33)13-20(32)14-23(25)34)36-28(42-30)17-8-10-19(31)11-9-17/h2-14,30H,15H2,1H3,(H2,35,38)/t30-/m1/s1.
What are the key properties of 3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide?
3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide has a molecular weight of 595.57 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide is sourced from PubChem (CID 67149321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).