(4Z)-4-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-1-fluorocyclohexane-1-carboxamide

C26H27ClF4N6O3 — CID 178148806

IUPAC(4Z)-4-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-1-fluorocyclohexane-1-carboxamide
SMILES[H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCC(F)(C(N)=O)C\C1=N/c1cccc(Cl)c1
InChIInChI=1S/C26H27ClF4N6O3/c27-16-2-1-3-17(12-16)36-21-13-25(28,23(34)39)9-8-19(21)20(32)14-35-24(40)37(11-10-26(29,30)31)22(33)15-4-6-18(38)7-5-15/h1-7,12,33,38H,8-11,13-14,32H2,(H2,34,39)(H,35,40)/b20-19-,33-22+,36-21+
InChIKeyOLTOVSVDAHMTIM-WGAREVBDSA-N
MW582.99 g/mol
LogP4.70
Rot. Bonds7

About (4Z)-4-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-1-fluorocyclohexane-1-carboxamide

(4Z)-4-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-1-fluorocyclohexane-1-carboxamide (PubChem CID 178148806) has the molecular formula C26H27ClF4N6O3 and a molecular weight of 582.99 g/mol. Its IUPAC name is (4Z)-4-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-1-fluorocyclohexane-1-carboxamide.

Molecular Properties

Compound Name(4Z)-4-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-1-fluorocyclohexane-1-carboxamide
PubChem CID178148806
Molecular FormulaC26H27ClF4N6O3
Molecular Weight582.99 g/mol
Exact Mass582.18
IUPAC Name(4Z)-4-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-1-fluorocyclohexane-1-carboxamide
SMILES[H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCC(F)(C(N)=O)C\C1=N/c1cccc(Cl)c1
InChIInChI=1S/C26H27ClF4N6O3/c27-16-2-1-3-17(12-16)36-21-13-25(28,23(34)39)9-8-19(21)20(32)14-35-24(40)37(11-10-26(29,30)31)22(33)15-4-6-18(38)7-5-15/h1-7,12,33,38H,8-11,13-14,32H2,(H2,34,39)(H,35,40)/b20-19-,33-22+,36-21+
InChIKeyOLTOVSVDAHMTIM-WGAREVBDSA-N
XLogP4.70
TPSA157.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.99
LogP ≤ 54.70
H-Bond Donors ≤ 55
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 (4Z)-4-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-1-fluorocyclohexane-1-carboxamide?
The IUPAC name of (4Z)-4-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-1-fluorocyclohexane-1-carboxamide (CID 178148806) is (4Z)-4-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-1-fluorocyclohexane-1-carboxamide.
What is the SMILES notation for (4Z)-4-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-1-fluorocyclohexane-1-carboxamide?
The canonical SMILES for (4Z)-4-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-1-fluorocyclohexane-1-carboxamide is [H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCC(F)(C(N)=O)C\C1=N/c1cccc(Cl)c1.
What is the InChIKey of (4Z)-4-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-1-fluorocyclohexane-1-carboxamide?
The InChIKey is OLTOVSVDAHMTIM-WGAREVBDSA-N. The full InChI is InChI=1S/C26H27ClF4N6O3/c27-16-2-1-3-17(12-16)36-21-13-25(28,23(34)39)9-8-19(21)20(32)14-35-24(40)37(11-10-26(29,30)31)22(33)15-4-6-18(38)7-5-15/h1-7,12,33,38H,8-11,13-14,32H2,(H2,34,39)(H,35,40)/b20-19-,33-22+,36-21+.
What are the key properties of (4Z)-4-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-1-fluorocyclohexane-1-carboxamide?
(4Z)-4-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-1-fluorocyclohexane-1-carboxamide has a molecular weight of 582.99 g/mol, XLogP of 4.70, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-1-fluorocyclohexane-1-carboxamide is sourced from PubChem (CID 178148806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).