4-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-butylpyridine-2-carboxamide

C25H22F6N4O2S — CID 74539841

IUPAC4-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-butylpyridine-2-carboxamide
SMILESCCCCNC(=O)c1cc(Oc2ccc(NC(=S)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C25H22F6N4O2S/c1-2-3-9-33-22(36)21-14-20(8-10-32-21)37-19-6-4-17(5-7-19)34-23(38)35-18-12-15(24(26,27)28)11-16(13-18)25(29,30)31/h4-8,10-14H,2-3,9H2,1H3,(H,33,36)(H2,34,35,38)
InChIKeyZXFGRPIZSZOFMB-UHFFFAOYSA-N
MW556.53 g/mol
LogP7.25
Rot. Bonds8

About 4-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-butylpyridine-2-carboxamide

4-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-butylpyridine-2-carboxamide (PubChem CID 74539841) has the molecular formula C25H22F6N4O2S and a molecular weight of 556.53 g/mol. Its IUPAC name is 4-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-butylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-butylpyridine-2-carboxamide
PubChem CID74539841
Molecular FormulaC25H22F6N4O2S
Molecular Weight556.53 g/mol
Exact Mass556.14
IUPAC Name4-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-butylpyridine-2-carboxamide
SMILESCCCCNC(=O)c1cc(Oc2ccc(NC(=S)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C25H22F6N4O2S/c1-2-3-9-33-22(36)21-14-20(8-10-32-21)37-19-6-4-17(5-7-19)34-23(38)35-18-12-15(24(26,27)28)11-16(13-18)25(29,30)31/h4-8,10-14H,2-3,9H2,1H3,(H,33,36)(H2,34,35,38)
InChIKeyZXFGRPIZSZOFMB-UHFFFAOYSA-N
XLogP7.25
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.53
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 138743676
4-[4-[(4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 46842980
N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 11236465
N-methyl-4-[4-[(4-methylphenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide
CID 141473965
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(5-oxohexyl)pyridine-2-carboxamide
CID 146580274
2-N-butyl-4-N-(4-tert-butylphenyl)pyridine-2,4-dicarboxamide
CID 109079477
N-[3,5-bis(trifluoromethyl)phenyl]-2-(butylamino)-2-sulfanylideneacetamide
CID 17385638
2-N-pentyl-4-N-[3-(trifluoromethyl)phenyl]pyridine-2,4-dicarboxamide
CID 109089898
N-methyl-4-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 143505922
N-(2-hydroxyethyl)formamide;N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 143211467
ethyl 3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamothioylamino]benzoate
CID 46843010
1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-hexylphenyl)thiourea
CID 102145754

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-butylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-butylpyridine-2-carboxamide (CID 74539841) is 4-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-butylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-butylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-butylpyridine-2-carboxamide is CCCCNC(=O)c1cc(Oc2ccc(NC(=S)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1.
What is the InChIKey of 4-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-butylpyridine-2-carboxamide?
The InChIKey is ZXFGRPIZSZOFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6N4O2S/c1-2-3-9-33-22(36)21-14-20(8-10-32-21)37-19-6-4-17(5-7-19)34-23(38)35-18-12-15(24(26,27)28)11-16(13-18)25(29,30)31/h4-8,10-14H,2-3,9H2,1H3,(H,33,36)(H2,34,35,38).
What are the key properties of 4-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-butylpyridine-2-carboxamide?
4-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-butylpyridine-2-carboxamide has a molecular weight of 556.53 g/mol, XLogP of 7.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-butylpyridine-2-carboxamide is sourced from PubChem (CID 74539841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).