3-[(2Z)-2-amino-2-[1-(1-aminoethenyl)-3-[(2-chloro-6-fluorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

C27H30ClF4N7O2 — CID 178148339

IUPAC3-[(2Z)-2-amino-2-[1-(1-aminoethenyl)-3-[(2-chloro-6-fluorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
SMILES[H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCN(C(=C)N)C\C1=N/Cc1c(F)cccc1Cl
InChIInChI=1S/C27H30ClF4N7O2/c1-16(33)38-11-9-19(24(15-38)36-13-20-21(28)3-2-4-22(20)29)23(34)14-37-26(41)39(12-10-27(30,31)32)25(35)17-5-7-18(40)8-6-17/h2-8,35,40H,1,9-15,33-34H2,(H,37,41)/b23-19-,35-25+,36-24+
InChIKeyGZZJLCZLPCIOFM-PAJKMILQSA-N
MW596.03 g/mol
LogP4.46
Rot. Bonds8

About 3-[(2Z)-2-amino-2-[1-(1-aminoethenyl)-3-[(2-chloro-6-fluorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

3-[(2Z)-2-amino-2-[1-(1-aminoethenyl)-3-[(2-chloro-6-fluorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (PubChem CID 178148339) has the molecular formula C27H30ClF4N7O2 and a molecular weight of 596.03 g/mol. Its IUPAC name is 3-[(2Z)-2-amino-2-[1-(1-aminoethenyl)-3-[(2-chloro-6-fluorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name3-[(2Z)-2-amino-2-[1-(1-aminoethenyl)-3-[(2-chloro-6-fluorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
PubChem CID178148339
Molecular FormulaC27H30ClF4N7O2
Molecular Weight596.03 g/mol
Exact Mass595.21
IUPAC Name3-[(2Z)-2-amino-2-[1-(1-aminoethenyl)-3-[(2-chloro-6-fluorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
SMILES[H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCN(C(=C)N)C\C1=N/Cc1c(F)cccc1Cl
InChIInChI=1S/C27H30ClF4N7O2/c1-16(33)38-11-9-19(24(15-38)36-13-20-21(28)3-2-4-22(20)29)23(34)14-37-26(41)39(12-10-27(30,31)32)25(35)17-5-7-18(40)8-6-17/h2-8,35,40H,1,9-15,33-34H2,(H,37,41)/b23-19-,35-25+,36-24+
InChIKeyGZZJLCZLPCIOFM-PAJKMILQSA-N
XLogP4.46
TPSA144.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.03
LogP ≤ 54.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[(2Z)-2-amino-2-[1-(1-aminoethenyl)-3-[(2-chloro-6-fluorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 3-[(2Z)-2-amino-2-[1-(1-aminoethenyl)-3-[(2-chloro-6-fluorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (CID 178148339) is 3-[(2Z)-2-amino-2-[1-(1-aminoethenyl)-3-[(2-chloro-6-fluorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 3-[(2Z)-2-amino-2-[1-(1-aminoethenyl)-3-[(2-chloro-6-fluorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 3-[(2Z)-2-amino-2-[1-(1-aminoethenyl)-3-[(2-chloro-6-fluorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is [H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCN(C(=C)N)C\C1=N/Cc1c(F)cccc1Cl.
What is the InChIKey of 3-[(2Z)-2-amino-2-[1-(1-aminoethenyl)-3-[(2-chloro-6-fluorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The InChIKey is GZZJLCZLPCIOFM-PAJKMILQSA-N. The full InChI is InChI=1S/C27H30ClF4N7O2/c1-16(33)38-11-9-19(24(15-38)36-13-20-21(28)3-2-4-22(20)29)23(34)14-37-26(41)39(12-10-27(30,31)32)25(35)17-5-7-18(40)8-6-17/h2-8,35,40H,1,9-15,33-34H2,(H,37,41)/b23-19-,35-25+,36-24+.
What are the key properties of 3-[(2Z)-2-amino-2-[1-(1-aminoethenyl)-3-[(2-chloro-6-fluorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
3-[(2Z)-2-amino-2-[1-(1-aminoethenyl)-3-[(2-chloro-6-fluorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 596.03 g/mol, XLogP of 4.46, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-amino-2-[1-(1-aminoethenyl)-3-[(2-chloro-6-fluorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 178148339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).