CID 134803729

C17H17F3N2O3S — CID 134803729

IUPAC—
SMILESC[S+](=O)([O-])NCCNC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H17F3N2O3S/c1-26(24,25)22-10-9-21-16(23)13-7-5-12(6-8-13)14-3-2-4-15(11-14)17(18,19)20/h2-8,11H,9-10H2,1H3,(H2-,21,22,23,24,25)
InChIKeyQIWVZZQMVHMOQW-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.87
Rot. Bonds6

About CID 134803729

CID 134803729 (PubChem CID 134803729) has the molecular formula C17H17F3N2O3S and a molecular weight of 386.40 g/mol.

Molecular Properties

Compound NameCID 134803729
PubChem CID134803729
Molecular FormulaC17H17F3N2O3S
Molecular Weight386.40 g/mol
Exact Mass386.09
IUPAC Name—
SMILESC[S+](=O)([O-])NCCNC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H17F3N2O3S/c1-26(24,25)22-10-9-21-16(23)13-7-5-12(6-8-13)14-3-2-4-15(11-14)17(18,19)20/h2-8,11H,9-10H2,1H3,(H2-,21,22,23,24,25)
InChIKeyQIWVZZQMVHMOQW-UHFFFAOYSA-N
XLogP2.87
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetamidoethyl)-4-[3-(trifluoromethyl)phenyl]benzamide
CID 134803671
methyl N-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]ethyl]carbamate
CID 134800899
3-[4-(hydroxycarbamoyl)phenyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 91058519
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
2-(methylamino)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone
CID 146409402
(2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718027
2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]ethyl]phenoxy]propanoic acid
CID 69346249
phenyl-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 132564507
4-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 30349954
N-(2-aminoethyl)-3-(trifluoromethyl)benzamide;propan-1-amine
CID 142510750
3,4-dimethyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 108543008
N-(2-methoxyethyl)-3-(trifluoromethyl)benzamide
CID 17217262

Frequently Asked Questions

What is the IUPAC name of CID 134803729?
The IUPAC name of CID 134803729 (CID 134803729) is not available.
What is the SMILES notation for CID 134803729?
The canonical SMILES for CID 134803729 is C[S+](=O)([O-])NCCNC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of CID 134803729?
The InChIKey is QIWVZZQMVHMOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O3S/c1-26(24,25)22-10-9-21-16(23)13-7-5-12(6-8-13)14-3-2-4-15(11-14)17(18,19)20/h2-8,11H,9-10H2,1H3,(H2-,21,22,23,24,25).
What are the key properties of CID 134803729?
CID 134803729 has a molecular weight of 386.40 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134803729 is sourced from PubChem (CID 134803729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).