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;ethane;methanimine

C28H37ClF4N6O2 — CID 178148475

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;ethane;methanimine
SMILESCC.[H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NCCC1=C(NCc2c(F)cccc2Cl)CNCC1.[H]N=C
InChIInChI=1S/C25H28ClF4N5O2.C2H6.CH3N/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;2*1-2/h1-7,31-32,34,36H,8-15H2,(H,33,37);1-2H3;2H,1H2/b31-23+;;
InChIKeyVLRVYSZYOSBUCR-UFKJEFFTSA-N
MW601.09 g/mol
LogP6.19
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;ethane;methanimine

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;ethane;methanimine (PubChem CID 178148475) has the molecular formula C28H37ClF4N6O2 and a molecular weight of 601.09 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;ethane;methanimine.

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;ethane;methanimine
PubChem CID178148475
Molecular FormulaC28H37ClF4N6O2
Molecular Weight601.09 g/mol
Exact Mass600.26
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;ethane;methanimine
SMILESCC.[H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NCCC1=C(NCc2c(F)cccc2Cl)CNCC1.[H]N=C
InChIInChI=1S/C25H28ClF4N5O2.C2H6.CH3N/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;2*1-2/h1-7,31-32,34,36H,8-15H2,(H,33,37);1-2H3;2H,1H2/b31-23+;;
InChIKeyVLRVYSZYOSBUCR-UFKJEFFTSA-N
XLogP6.19
TPSA124.33 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500601.09
LogP ≤ 56.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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;ethane;methanimine?
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;ethane;methanimine (CID 178148475) 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;ethane;methanimine.
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;ethane;methanimine?
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;ethane;methanimine is CC.[H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NCCC1=C(NCc2c(F)cccc2Cl)CNCC1.[H]N=C.
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;ethane;methanimine?
The InChIKey is VLRVYSZYOSBUCR-UFKJEFFTSA-N. The full InChI is InChI=1S/C25H28ClF4N5O2.C2H6.CH3N/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;2*1-2/h1-7,31-32,34,36H,8-15H2,(H,33,37);1-2H3;2H,1H2/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;ethane;methanimine?
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;ethane;methanimine has a molecular weight of 601.09 g/mol, XLogP of 6.19, 9 rotatable bonds, 6 hydrogen bond donors, and 6 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;ethane;methanimine is sourced from PubChem (CID 178148475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).