4-(trifluoromethoxy)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]benzamide

C17H14F6N2O4S — CID 45104443

IUPAC4-(trifluoromethoxy)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]benzamide
SMILESO=C(NCCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H14F6N2O4S/c18-16(19,20)12-4-7-14(25-10-12)30(27,28)9-1-8-24-15(26)11-2-5-13(6-3-11)29-17(21,22)23/h2-7,10H,1,8-9H2,(H,24,26)
InChIKeyIDSPRFFWTZLWAJ-UHFFFAOYSA-N
MW456.36 g/mol
LogP3.59
Rot. Bonds7

About 4-(trifluoromethoxy)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]benzamide

4-(trifluoromethoxy)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]benzamide (PubChem CID 45104443) has the molecular formula C17H14F6N2O4S and a molecular weight of 456.36 g/mol. Its IUPAC name is 4-(trifluoromethoxy)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]benzamide.

Molecular Properties

Compound Name4-(trifluoromethoxy)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]benzamide
PubChem CID45104443
Molecular FormulaC17H14F6N2O4S
Molecular Weight456.36 g/mol
Exact Mass456.06
IUPAC Name4-(trifluoromethoxy)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]benzamide
SMILESO=C(NCCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H14F6N2O4S/c18-16(19,20)12-4-7-14(25-10-12)30(27,28)9-1-8-24-15(26)11-2-5-13(6-3-11)29-17(21,22)23/h2-7,10H,1,8-9H2,(H,24,26)
InChIKeyIDSPRFFWTZLWAJ-UHFFFAOYSA-N
XLogP3.59
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-2-methylsulfanylpyridine-3-carboxamide
CID 2093193
2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 23094027
4-methoxy-N-(2-pyridin-2-ylsulfanylethyl)benzamide
CID 2874292
3-({[4-(Difluoromethoxy)phenyl]formamido}methyl)-1-[({4-[(difluoromethyl)sulfanyl]phenyl}carbamoyl)methyl]pyridin-1-ium chloride
CID 15945086
4-(trifluoromethoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide
CID 45104339
N-(4-(methylsulfonyl)benzyl)-6-(3,3,3-trifluoropropoxy)nicotinamide
CID 45487815
N-(2-(methylsulfonyl)benzyl)-6-(3,3,3-trifluoropropoxy)nicotinamide
CID 45487825
5-(Aminosulfonyl)-2-[(3,4-difluorophenyl)thio]-N-(4-methoxybenzyl)nicotinamide
CID 46888059
5-(Aminosulfonyl)-N-[2-(4-methoxyphenyl)ethyl]-2-[(2,3,5,6-tetrafluorophenyl)thio]nicotinamide
CID 46888095
4-(difluoromethoxy)-N-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzamide
CID 2098971
4-methoxy-N-(2-(N-(pyridin-3-ylmethyl)sulfamoyl)ethyl)benzamide
CID 18582842
4-methoxy-N-[2-[5-(trifluoromethyl)pyridin-2-yl]sulfonylethyl]benzamide
CID 127039763

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethoxy)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]benzamide?
The IUPAC name of 4-(trifluoromethoxy)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]benzamide (CID 45104443) is 4-(trifluoromethoxy)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]benzamide.
What is the SMILES notation for 4-(trifluoromethoxy)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]benzamide?
The canonical SMILES for 4-(trifluoromethoxy)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]benzamide is O=C(NCCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-(trifluoromethoxy)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]benzamide?
The InChIKey is IDSPRFFWTZLWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6N2O4S/c18-16(19,20)12-4-7-14(25-10-12)30(27,28)9-1-8-24-15(26)11-2-5-13(6-3-11)29-17(21,22)23/h2-7,10H,1,8-9H2,(H,24,26).
What are the key properties of 4-(trifluoromethoxy)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]benzamide?
4-(trifluoromethoxy)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]benzamide has a molecular weight of 456.36 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethoxy)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]benzamide is sourced from PubChem (CID 45104443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).