4-fluoro-3-N-[[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]methyl]-1-N-[2-methyl-4-(trifluoromethyl)phenyl]-6-sulfanylbenzene-1,3-dicarboxamide

C27H25F5N2O4S — CID 166449457

IUPAC4-fluoro-3-N-[[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]methyl]-1-N-[2-methyl-4-(trifluoromethyl)phenyl]-6-sulfanylbenzene-1,3-dicarboxamide
SMILESCOCCOCc1cc(F)ccc1CNC(=O)c1cc(C(=O)Nc2ccc(C(F)(F)F)cc2C)c(S)cc1F
InChIInChI=1S/C27H25F5N2O4S/c1-15-9-18(27(30,31)32)4-6-23(15)34-26(36)21-11-20(22(29)12-24(21)39)25(35)33-13-16-3-5-19(28)10-17(16)14-38-8-7-37-2/h3-6,9-12,39H,7-8,13-14H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyIKRJWMHXDAMAIP-UHFFFAOYSA-N
MW568.56 g/mol
LogP5.93
Rot. Bonds10

About 4-fluoro-3-N-[[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]methyl]-1-N-[2-methyl-4-(trifluoromethyl)phenyl]-6-sulfanylbenzene-1,3-dicarboxamide

4-fluoro-3-N-[[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]methyl]-1-N-[2-methyl-4-(trifluoromethyl)phenyl]-6-sulfanylbenzene-1,3-dicarboxamide (PubChem CID 166449457) has the molecular formula C27H25F5N2O4S and a molecular weight of 568.56 g/mol. Its IUPAC name is 4-fluoro-3-N-[[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]methyl]-1-N-[2-methyl-4-(trifluoromethyl)phenyl]-6-sulfanylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name4-fluoro-3-N-[[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]methyl]-1-N-[2-methyl-4-(trifluoromethyl)phenyl]-6-sulfanylbenzene-1,3-dicarboxamide
PubChem CID166449457
Molecular FormulaC27H25F5N2O4S
Molecular Weight568.56 g/mol
Exact Mass568.15
IUPAC Name4-fluoro-3-N-[[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]methyl]-1-N-[2-methyl-4-(trifluoromethyl)phenyl]-6-sulfanylbenzene-1,3-dicarboxamide
SMILESCOCCOCc1cc(F)ccc1CNC(=O)c1cc(C(=O)Nc2ccc(C(F)(F)F)cc2C)c(S)cc1F
InChIInChI=1S/C27H25F5N2O4S/c1-15-9-18(27(30,31)32)4-6-23(15)34-26(36)21-11-20(22(29)12-24(21)39)25(35)33-13-16-3-5-19(28)10-17(16)14-38-8-7-37-2/h3-6,9-12,39H,7-8,13-14H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyIKRJWMHXDAMAIP-UHFFFAOYSA-N
XLogP5.93
TPSA76.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.56
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-chloro-2-fluoro-5-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 171463797
N-[2-bromo-4-(trifluoromethyl)phenyl]-5-chloro-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide
CID 176911559
(2S)-3-methoxy-2-methyl-N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 99829185
N-[[2-(difluoromethoxy)-5-fluorophenyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide
CID 146150657
2-fluoro-N-(4-fluoro-2-methylphenyl)-5-sulfanylbenzamide
CID 107021333
2,4-difluoro-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]benzene
CID 58214144
2-fluoro-N-[2-(2-methoxyethylamino)ethyl]-5-(trifluoromethyl)benzamide
CID 82991096
2-fluoro-5-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]-4-methylbenzoic acid
CID 59218976
1-N,2-N-bis(4-fluoro-2-methylphenyl)benzene-1,2-dicarboxamide
CID 2811694
2,5-difluoro-N-[(2-methylphenyl)methyl]benzamide
CID 30500868
N-[(2,5-difluorophenyl)methyl]-2-fluoro-5-sulfanylbenzamide
CID 107030046
N-(2-chloro-6-methoxy-3-pyridinyl)-2-(4-fluoro-2-methylanilino)-5-(trifluoromethyl)benzamide
CID 155452663

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-N-[[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]methyl]-1-N-[2-methyl-4-(trifluoromethyl)phenyl]-6-sulfanylbenzene-1,3-dicarboxamide?
The IUPAC name of 4-fluoro-3-N-[[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]methyl]-1-N-[2-methyl-4-(trifluoromethyl)phenyl]-6-sulfanylbenzene-1,3-dicarboxamide (CID 166449457) is 4-fluoro-3-N-[[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]methyl]-1-N-[2-methyl-4-(trifluoromethyl)phenyl]-6-sulfanylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 4-fluoro-3-N-[[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]methyl]-1-N-[2-methyl-4-(trifluoromethyl)phenyl]-6-sulfanylbenzene-1,3-dicarboxamide?
The canonical SMILES for 4-fluoro-3-N-[[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]methyl]-1-N-[2-methyl-4-(trifluoromethyl)phenyl]-6-sulfanylbenzene-1,3-dicarboxamide is COCCOCc1cc(F)ccc1CNC(=O)c1cc(C(=O)Nc2ccc(C(F)(F)F)cc2C)c(S)cc1F.
What is the InChIKey of 4-fluoro-3-N-[[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]methyl]-1-N-[2-methyl-4-(trifluoromethyl)phenyl]-6-sulfanylbenzene-1,3-dicarboxamide?
The InChIKey is IKRJWMHXDAMAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F5N2O4S/c1-15-9-18(27(30,31)32)4-6-23(15)34-26(36)21-11-20(22(29)12-24(21)39)25(35)33-13-16-3-5-19(28)10-17(16)14-38-8-7-37-2/h3-6,9-12,39H,7-8,13-14H2,1-2H3,(H,33,35)(H,34,36).
What are the key properties of 4-fluoro-3-N-[[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]methyl]-1-N-[2-methyl-4-(trifluoromethyl)phenyl]-6-sulfanylbenzene-1,3-dicarboxamide?
4-fluoro-3-N-[[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]methyl]-1-N-[2-methyl-4-(trifluoromethyl)phenyl]-6-sulfanylbenzene-1,3-dicarboxamide has a molecular weight of 568.56 g/mol, XLogP of 5.93, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-N-[[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]methyl]-1-N-[2-methyl-4-(trifluoromethyl)phenyl]-6-sulfanylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 166449457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).