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

C25H24Cl2F3N5O2 — CID 178148293

IUPAC1-(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
SMILES[H]/N=C(\c1ccc(Cl)cc1)N(CCC(F)(F)F)C(=O)NCc1nc(-c2cccc(Cl)c2)n2c1CCC(O)C2
InChIInChI=1S/C25H24Cl2F3N5O2/c26-17-6-4-15(5-7-17)22(31)34(11-10-25(28,29)30)24(37)32-13-20-21-9-8-19(36)14-35(21)23(33-20)16-2-1-3-18(27)12-16/h1-7,12,19,31,36H,8-11,13-14H2,(H,32,37)/b31-22+
InChIKeyCCYRHZGJJGXWLC-DFKUXCBWSA-N
MW554.40 g/mol
LogP5.65
Rot. Bonds6

About 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

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 (PubChem CID 178148293) has the molecular formula C25H24Cl2F3N5O2 and a molecular weight of 554.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID178148293
Molecular FormulaC25H24Cl2F3N5O2
Molecular Weight554.40 g/mol
Exact Mass553.13
IUPAC Name1-(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
SMILES[H]/N=C(\c1ccc(Cl)cc1)N(CCC(F)(F)F)C(=O)NCc1nc(-c2cccc(Cl)c2)n2c1CCC(O)C2
InChIInChI=1S/C25H24Cl2F3N5O2/c26-17-6-4-15(5-7-17)22(31)34(11-10-25(28,29)30)24(37)32-13-20-21-9-8-19(36)14-35(21)23(33-20)16-2-1-3-18(27)12-16/h1-7,12,19,31,36H,8-11,13-14H2,(H,32,37)/b31-22+
InChIKeyCCYRHZGJJGXWLC-DFKUXCBWSA-N
XLogP5.65
TPSA94.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.40
LogP ≤ 55.65
H-Bond Donors ≤ 53
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-[[3-(3-chlorophenyl)-6-hydroxy-6-methyl-7,8-dihydro-5H-imidazo[1,5-a]pyridin-1-yl]methyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
CID 178149051
1-(4-chlorobenzenecarboximidoyl)-3-[[1-(3-chlorophenyl)-5-(methylamino)-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea
CID 154621960
(5Z)-5-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-4-(3-chlorophenyl)imino-2-hydroxycyclohexane-1-carboxylic acid
CID 178149003
3-[[1-(3-fluoro-5-methylphenyl)-6-hydroxy-6-methyl-5,7-dihydro-4H-indazol-3-yl]methyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
CID 178148515
(4Z)-4-[1-amino-2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-N-methylcyclohexane-1-carboxamide
CID 178148956
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
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
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
1-(4-chlorobenzenecarboximidoyl)-3-[[1-(2-chlorophenyl)-5-[2-(1-hydroxycyclopropyl)ethyl]-1,2,4-triazol-3-yl]methyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea
CID 157074086
3-[[6-(1-aminoethenyl)-1-[(2-chlorophenyl)methyl]indazol-3-yl]methyl]-1-(4-butan-2-ylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane
CID 178149008

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\c1ccc(Cl)cc1)N(CCC(F)(F)F)C(=O)NCc1nc(-c2cccc(Cl)c2)n2c1CCC(O)C2.
What is the InChIKey of 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?
The InChIKey is CCYRHZGJJGXWLC-DFKUXCBWSA-N. The full InChI is InChI=1S/C25H24Cl2F3N5O2/c26-17-6-4-15(5-7-17)22(31)34(11-10-25(28,29)30)24(37)32-13-20-21-9-8-19(36)14-35(21)23(33-20)16-2-1-3-18(27)12-16/h1-7,12,19,31,36H,8-11,13-14H2,(H,32,37)/b31-22+.
What are the key properties of 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?
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 has a molecular weight of 554.40 g/mol, XLogP of 5.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178148293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).