4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-cyclohexylpyridine-2-carboxamide

C26H24ClF3N4O2S — CID 71456721

IUPAC4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-cyclohexylpyridine-2-carboxamide
SMILESO=C(NC1CCCCC1)c1cc(Oc2cccc(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C26H24ClF3N4O2S/c27-22-10-9-18(14-21(22)26(28,29)30)34-25(37)33-17-7-4-8-19(13-17)36-20-11-12-31-23(15-20)24(35)32-16-5-2-1-3-6-16/h4,7-16H,1-3,5-6H2,(H,32,35)(H2,33,34,37)
InChIKeyKVOBASSKLCWYLN-UHFFFAOYSA-N
MW549.02 g/mol
LogP7.42
Rot. Bonds6

About 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-cyclohexylpyridine-2-carboxamide

4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-cyclohexylpyridine-2-carboxamide (PubChem CID 71456721) has the molecular formula C26H24ClF3N4O2S and a molecular weight of 549.02 g/mol. Its IUPAC name is 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-cyclohexylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-cyclohexylpyridine-2-carboxamide
PubChem CID71456721
Molecular FormulaC26H24ClF3N4O2S
Molecular Weight549.02 g/mol
Exact Mass548.13
IUPAC Name4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-cyclohexylpyridine-2-carboxamide
SMILESO=C(NC1CCCCC1)c1cc(Oc2cccc(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C26H24ClF3N4O2S/c27-22-10-9-18(14-21(22)26(28,29)30)34-25(37)33-17-7-4-8-19(13-17)36-20-11-12-31-23(15-20)24(35)32-16-5-2-1-3-6-16/h4,7-16H,1-3,5-6H2,(H,32,35)(H2,33,34,37)
InChIKeyKVOBASSKLCWYLN-UHFFFAOYSA-N
XLogP7.42
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.02
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-cyclohexylpyridine-2-carboxamide with MolForge

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Related Compounds

4-[3-[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]hydrazinyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 11306141
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cycloheptylthiourea
CID 100601519
2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-cyclopropylpyridine-2,4-dicarboxamide
CID 109078576
N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]thiophen-2-yl]cyclohexyl]pyridine-2-carboxamide
CID 174656264
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-cyclopentylmethylideneamino]pyridine-2-carboxamide
CID 74539594
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide;4-methylbenzenesulfonic acid
CID 71496641
4-[3-[(E)-3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-(3-piperidin-1-ylpropyl)pyridine-2-carboxamide
CID 143262892
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[(pyridine-2-carbonylamino)carbamoyl]-4-pyridinyl]oxy]phenyl]urea
CID 86566684
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide
CID 10196579
N-cyclopropyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]sulfanylpyridine-2-carboxamide
CID 71482620
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-cyclohexyloxamide
CID 108504354
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[2-(trifluoromethyl)benzoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea
CID 86566581

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-cyclohexylpyridine-2-carboxamide?
The IUPAC name of 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-cyclohexylpyridine-2-carboxamide (CID 71456721) is 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-cyclohexylpyridine-2-carboxamide.
What is the SMILES notation for 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-cyclohexylpyridine-2-carboxamide?
The canonical SMILES for 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-cyclohexylpyridine-2-carboxamide is O=C(NC1CCCCC1)c1cc(Oc2cccc(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1.
What is the InChIKey of 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-cyclohexylpyridine-2-carboxamide?
The InChIKey is KVOBASSKLCWYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N4O2S/c27-22-10-9-18(14-21(22)26(28,29)30)34-25(37)33-17-7-4-8-19(13-17)36-20-11-12-31-23(15-20)24(35)32-16-5-2-1-3-6-16/h4,7-16H,1-3,5-6H2,(H,32,35)(H2,33,34,37).
What are the key properties of 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-cyclohexylpyridine-2-carboxamide?
4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-cyclohexylpyridine-2-carboxamide has a molecular weight of 549.02 g/mol, XLogP of 7.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-cyclohexylpyridine-2-carboxamide is sourced from PubChem (CID 71456721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).