3-[2-[5-[(2-chloro-6-fluorophenyl)methylamino]-1,2,3,6-tetrahydropyridin-4-yl]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

C25H28ClF4N5O2 — CID 178148476

IUPAC3-[2-[5-[(2-chloro-6-fluorophenyl)methylamino]-1,2,3,6-tetrahydropyridin-4-yl]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
SMILES[H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NCCC1=C(NCc2c(F)cccc2Cl)CNCC1
InChIInChI=1S/C25H28ClF4N5O2/c26-20-2-1-3-21(27)19(20)14-34-22-15-32-11-8-16(22)9-12-33-24(37)35(13-10-25(28,29)30)23(31)17-4-6-18(36)7-5-17/h1-7,31-32,34,36H,8-15H2,(H,33,37)/b31-23+
InChIKeyOZJSMGDCUQFKNI-UQRQXUALSA-N
MW541.98 g/mol
LogP4.90
Rot. Bonds9

About 3-[2-[5-[(2-chloro-6-fluorophenyl)methylamino]-1,2,3,6-tetrahydropyridin-4-yl]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

3-[2-[5-[(2-chloro-6-fluorophenyl)methylamino]-1,2,3,6-tetrahydropyridin-4-yl]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (PubChem CID 178148476) has the molecular formula C25H28ClF4N5O2 and a molecular weight of 541.98 g/mol. Its IUPAC name is 3-[2-[5-[(2-chloro-6-fluorophenyl)methylamino]-1,2,3,6-tetrahydropyridin-4-yl]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name3-[2-[5-[(2-chloro-6-fluorophenyl)methylamino]-1,2,3,6-tetrahydropyridin-4-yl]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
PubChem CID178148476
Molecular FormulaC25H28ClF4N5O2
Molecular Weight541.98 g/mol
Exact Mass541.19
IUPAC Name3-[2-[5-[(2-chloro-6-fluorophenyl)methylamino]-1,2,3,6-tetrahydropyridin-4-yl]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
SMILES[H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NCCC1=C(NCc2c(F)cccc2Cl)CNCC1
InChIInChI=1S/C25H28ClF4N5O2/c26-20-2-1-3-21(27)19(20)14-34-22-15-32-11-8-16(22)9-12-33-24(37)35(13-10-25(28,29)30)23(31)17-4-6-18(36)7-5-17/h1-7,31-32,34,36H,8-15H2,(H,33,37)/b31-23+
InChIKeyOZJSMGDCUQFKNI-UQRQXUALSA-N
XLogP4.90
TPSA100.48 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.98
LogP ≤ 54.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(3-chlorophenyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyridin-1-yl]methyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
CID 178148847
3-[(2Z)-2-amino-2-[4-(3-chlorophenyl)imino-1-(3-hydroxyprop-1-en-2-yl)pyrrolidin-3-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
CID 178148850
1-[(2-chlorophenyl)methyl]-3-[[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]indazole-6-carboxylic acid;ethane
CID 178148859
1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea
CID 178148831
3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(2-hydroxypropan-2-yl)cyclohexylidene]ethyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
CID 178148782
3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(hydroxymethyl)cyclohexylidene]ethyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
CID 178149053
1-(4-chlorobenzenecarboximidoyl)-3-[[3-(3-chlorophenyl)-6-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]methyl]-1-(3,3,3-trifluoropropyl)urea
CID 178148293
N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)acetamide
CID 71917928
4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]benzamide
CID 2804312
2-(2-chloro-6-fluorophenyl)-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]acetamide
CID 107487272
2-[(2-chloro-6-fluorophenyl)methylamino]-6-fluorophenol
CID 69010950
1-(4-chlorobenzenecarboximidoyl)-3-[[1-(2-chloro-6-fluorophenyl)-5-[(1R)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea
CID 158566634

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[(2-chloro-6-fluorophenyl)methylamino]-1,2,3,6-tetrahydropyridin-4-yl]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 3-[2-[5-[(2-chloro-6-fluorophenyl)methylamino]-1,2,3,6-tetrahydropyridin-4-yl]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (CID 178148476) is 3-[2-[5-[(2-chloro-6-fluorophenyl)methylamino]-1,2,3,6-tetrahydropyridin-4-yl]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 3-[2-[5-[(2-chloro-6-fluorophenyl)methylamino]-1,2,3,6-tetrahydropyridin-4-yl]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 3-[2-[5-[(2-chloro-6-fluorophenyl)methylamino]-1,2,3,6-tetrahydropyridin-4-yl]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is [H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NCCC1=C(NCc2c(F)cccc2Cl)CNCC1.
What is the InChIKey of 3-[2-[5-[(2-chloro-6-fluorophenyl)methylamino]-1,2,3,6-tetrahydropyridin-4-yl]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The InChIKey is OZJSMGDCUQFKNI-UQRQXUALSA-N. The full InChI is InChI=1S/C25H28ClF4N5O2/c26-20-2-1-3-21(27)19(20)14-34-22-15-32-11-8-16(22)9-12-33-24(37)35(13-10-25(28,29)30)23(31)17-4-6-18(36)7-5-17/h1-7,31-32,34,36H,8-15H2,(H,33,37)/b31-23+.
What are the key properties of 3-[2-[5-[(2-chloro-6-fluorophenyl)methylamino]-1,2,3,6-tetrahydropyridin-4-yl]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
3-[2-[5-[(2-chloro-6-fluorophenyl)methylamino]-1,2,3,6-tetrahydropyridin-4-yl]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 541.98 g/mol, XLogP of 4.90, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[(2-chloro-6-fluorophenyl)methylamino]-1,2,3,6-tetrahydropyridin-4-yl]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 178148476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).