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

C27H28ClF4N7O3 — CID 178148686

IUPAC3-[(2Z)-2-amino-2-[1-(1-amino-2-oxoethenyl)-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(N)=C=O)C\C1=N/Cc1c(F)cccc1Cl
InChIInChI=1S/C27H28ClF4N7O3/c28-20-2-1-3-21(29)19(20)12-36-23-14-38(24(34)15-40)10-8-18(23)22(33)13-37-26(42)39(11-9-27(30,31)32)25(35)16-4-6-17(41)7-5-16/h1-7,35,41H,8-14,33-34H2,(H,37,42)/b22-18-,35-25+,36-23+
InChIKeyZMPAOAJMDICILI-NELLMLBOSA-N
MW610.01 g/mol
LogP3.67
Rot. Bonds8

About 3-[(2Z)-2-amino-2-[1-(1-amino-2-oxoethenyl)-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-amino-2-oxoethenyl)-3-[(2-chloro-6-fluorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (PubChem CID 178148686) has the molecular formula C27H28ClF4N7O3 and a molecular weight of 610.01 g/mol. Its IUPAC name is 3-[(2Z)-2-amino-2-[1-(1-amino-2-oxoethenyl)-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-amino-2-oxoethenyl)-3-[(2-chloro-6-fluorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
PubChem CID178148686
Molecular FormulaC27H28ClF4N7O3
Molecular Weight610.01 g/mol
Exact Mass609.19
IUPAC Name3-[(2Z)-2-amino-2-[1-(1-amino-2-oxoethenyl)-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(N)=C=O)C\C1=N/Cc1c(F)cccc1Cl
InChIInChI=1S/C27H28ClF4N7O3/c28-20-2-1-3-21(29)19(20)12-36-23-14-38(24(34)15-40)10-8-18(23)22(33)13-37-26(42)39(11-9-27(30,31)32)25(35)16-4-6-17(41)7-5-16/h1-7,35,41H,8-14,33-34H2,(H,37,42)/b22-18-,35-25+,36-23+
InChIKeyZMPAOAJMDICILI-NELLMLBOSA-N
XLogP3.67
TPSA161.13 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.01
LogP ≤ 53.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-amino-2-[1-(1-amino-2-oxoethenyl)-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-amino-2-oxoethenyl)-3-[(2-chloro-6-fluorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (CID 178148686) is 3-[(2Z)-2-amino-2-[1-(1-amino-2-oxoethenyl)-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-amino-2-oxoethenyl)-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-amino-2-oxoethenyl)-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(N)=C=O)C\C1=N/Cc1c(F)cccc1Cl.
What is the InChIKey of 3-[(2Z)-2-amino-2-[1-(1-amino-2-oxoethenyl)-3-[(2-chloro-6-fluorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The InChIKey is ZMPAOAJMDICILI-NELLMLBOSA-N. The full InChI is InChI=1S/C27H28ClF4N7O3/c28-20-2-1-3-21(29)19(20)12-36-23-14-38(24(34)15-40)10-8-18(23)22(33)13-37-26(42)39(11-9-27(30,31)32)25(35)16-4-6-17(41)7-5-16/h1-7,35,41H,8-14,33-34H2,(H,37,42)/b22-18-,35-25+,36-23+.
What are the key properties of 3-[(2Z)-2-amino-2-[1-(1-amino-2-oxoethenyl)-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-amino-2-oxoethenyl)-3-[(2-chloro-6-fluorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 610.01 g/mol, XLogP of 3.67, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-amino-2-[1-(1-amino-2-oxoethenyl)-3-[(2-chloro-6-fluorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 178148686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).