N-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide

C29H21BrF3N5O2S — CID 44911557

IUPACN-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
SMILESO=C(CSc1nnc(CNC(=O)c2cccc3ccccc23)n1-c1ccc(Br)cc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C29H21BrF3N5O2S/c30-19-12-14-20(15-13-19)38-25(16-34-27(40)22-9-5-7-18-6-1-2-8-21(18)22)36-37-28(38)41-17-26(39)35-24-11-4-3-10-23(24)29(31,32)33/h1-15H,16-17H2,(H,34,40)(H,35,39)
InChIKeyMHNPYUXMVCZTEE-UHFFFAOYSA-N
MW640.49 g/mol
LogP6.86
Rot. Bonds8

About N-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide

N-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide (PubChem CID 44911557) has the molecular formula C29H21BrF3N5O2S and a molecular weight of 640.49 g/mol. Its IUPAC name is N-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
PubChem CID44911557
Molecular FormulaC29H21BrF3N5O2S
Molecular Weight640.49 g/mol
Exact Mass639.06
IUPAC NameN-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
SMILESO=C(CSc1nnc(CNC(=O)c2cccc3ccccc23)n1-c1ccc(Br)cc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C29H21BrF3N5O2S/c30-19-12-14-20(15-13-19)38-25(16-34-27(40)22-9-5-7-18-6-1-2-8-21(18)22)36-37-28(38)41-17-26(39)35-24-11-4-3-10-23(24)29(31,32)33/h1-15H,16-17H2,(H,34,40)(H,35,39)
InChIKeyMHNPYUXMVCZTEE-UHFFFAOYSA-N
XLogP6.86
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.49
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-N-[[4-(4-fluorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910748
N-[[4-(4-bromophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 44911124
N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44914271
N-[[4-(4-fluorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910713
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44912271
N-[[4-(3-chlorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 44910720
N-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43948144
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 44914075
N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 44911791
2,4-dichloro-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910960
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 44911084
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44912274

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide?
The IUPAC name of N-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide (CID 44911557) is N-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide is O=C(CSc1nnc(CNC(=O)c2cccc3ccccc23)n1-c1ccc(Br)cc1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of N-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide?
The InChIKey is MHNPYUXMVCZTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrF3N5O2S/c30-19-12-14-20(15-13-19)38-25(16-34-27(40)22-9-5-7-18-6-1-2-8-21(18)22)36-37-28(38)41-17-26(39)35-24-11-4-3-10-23(24)29(31,32)33/h1-15H,16-17H2,(H,34,40)(H,35,39).
What are the key properties of N-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide?
N-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide has a molecular weight of 640.49 g/mol, XLogP of 6.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide is sourced from PubChem (CID 44911557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).