1-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea

C32H27F3N6O3S — CID 118680072

IUPAC1-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea
SMILESC=C/C=C\C(=C/C)c1ncc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2ccc(-c3cnc(N4CCCC4=O)s3)cc2)nc1
InChIInChI=1S/C32H27F3N6O3S/c1-3-5-7-20(4-2)29-25(16-22(17-37-29)32(33,34)35)40-30(43)39-23-11-14-27(36-18-23)44-24-12-9-21(10-13-24)26-19-38-31(45-26)41-15-6-8-28(41)42/h3-5,7,9-14,16-19H,1,6,8,15H2,2H3,(H2,39,40,43)/b7-5-,20-4+
InChIKeyHGSHSXCFLPOBEP-BRWNMRJLSA-N
MW632.67 g/mol
LogP8.33
Rot. Bonds9

About 1-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea

1-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea (PubChem CID 118680072) has the molecular formula C32H27F3N6O3S and a molecular weight of 632.67 g/mol. Its IUPAC name is 1-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea
PubChem CID118680072
Molecular FormulaC32H27F3N6O3S
Molecular Weight632.67 g/mol
Exact Mass632.18
IUPAC Name1-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea
SMILESC=C/C=C\C(=C/C)c1ncc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2ccc(-c3cnc(N4CCCC4=O)s3)cc2)nc1
InChIInChI=1S/C32H27F3N6O3S/c1-3-5-7-20(4-2)29-25(16-22(17-37-29)32(33,34)35)40-30(43)39-23-11-14-27(36-18-23)44-24-12-9-21(10-13-24)26-19-38-31(45-26)41-15-6-8-28(41)42/h3-5,7,9-14,16-19H,1,6,8,15H2,2H3,(H2,39,40,43)/b7-5-,20-4+
InChIKeyHGSHSXCFLPOBEP-BRWNMRJLSA-N
XLogP8.33
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.67
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea with MolForge

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Related Compounds

1-[2-(1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)phenyl]-3-[6-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea
CID 136949554
1-[2-[6-(fluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea
CID 118030893
1-[6-[4-[1-methyl-2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-1-ium-5-yl]phenoxy]-3-pyridinyl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
CID 162545913
1-[6-[4-[2-(azetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]-3-phenylurea
CID 118029427
1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
CID 118622808
1-[6-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
CID 118596886
3-amino-2-methyl-N-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]butanamide
CID 120503762
1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-(4-fluorophenyl)urea
CID 2814280
1-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea
CID 118596459
1-[4-(1,1-difluoropropylsulfanyl)phenyl]-3-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea
CID 178016657
2-methyl-3-(methylamino)-N-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]propanamide
CID 119878544
(2R)-2-bromo-N-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]propanamide
CID 7004327

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea?
The IUPAC name of 1-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea (CID 118680072) is 1-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea.
What is the SMILES notation for 1-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea?
The canonical SMILES for 1-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea is C=C/C=C\C(=C/C)c1ncc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2ccc(-c3cnc(N4CCCC4=O)s3)cc2)nc1.
What is the InChIKey of 1-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea?
The InChIKey is HGSHSXCFLPOBEP-BRWNMRJLSA-N. The full InChI is InChI=1S/C32H27F3N6O3S/c1-3-5-7-20(4-2)29-25(16-22(17-37-29)32(33,34)35)40-30(43)39-23-11-14-27(36-18-23)44-24-12-9-21(10-13-24)26-19-38-31(45-26)41-15-6-8-28(41)42/h3-5,7,9-14,16-19H,1,6,8,15H2,2H3,(H2,39,40,43)/b7-5-,20-4+.
What are the key properties of 1-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea?
1-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea has a molecular weight of 632.67 g/mol, XLogP of 8.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea is sourced from PubChem (CID 118680072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).