(5Z)-5-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-4-(3-chlorophenyl)imino-2-hydroxycyclohexane-1-carboxylic acid

C26H27ClF3N5O5 — CID 178149003

IUPAC(5Z)-5-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-4-(3-chlorophenyl)imino-2-hydroxycyclohexane-1-carboxylic acid
SMILES[H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CC(C(=O)O)C(O)C\C1=N/c1cccc(Cl)c1
InChIInChI=1S/C26H27ClF3N5O5/c27-15-2-1-3-16(10-15)34-21-12-22(37)19(24(38)39)11-18(21)20(31)13-33-25(40)35(9-8-26(28,29)30)23(32)14-4-6-17(36)7-5-14/h1-7,10,19,22,32,36-37H,8-9,11-13,31H2,(H,33,40)(H,38,39)/b20-18-,32-23+,34-21+
InChIKeyPWZYMOGFMSFGGX-SFGLCNPLSA-N
MW581.98 g/mol
LogP4.18
Rot. Bonds7

About (5Z)-5-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-4-(3-chlorophenyl)imino-2-hydroxycyclohexane-1-carboxylic acid

(5Z)-5-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-4-(3-chlorophenyl)imino-2-hydroxycyclohexane-1-carboxylic acid (PubChem CID 178149003) has the molecular formula C26H27ClF3N5O5 and a molecular weight of 581.98 g/mol. Its IUPAC name is (5Z)-5-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-4-(3-chlorophenyl)imino-2-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(5Z)-5-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-4-(3-chlorophenyl)imino-2-hydroxycyclohexane-1-carboxylic acid
PubChem CID178149003
Molecular FormulaC26H27ClF3N5O5
Molecular Weight581.98 g/mol
Exact Mass581.17
IUPAC Name(5Z)-5-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-4-(3-chlorophenyl)imino-2-hydroxycyclohexane-1-carboxylic acid
SMILES[H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CC(C(=O)O)C(O)C\C1=N/c1cccc(Cl)c1
InChIInChI=1S/C26H27ClF3N5O5/c27-15-2-1-3-16(10-15)34-21-12-22(37)19(24(38)39)11-18(21)20(31)13-33-25(40)35(9-8-26(28,29)30)23(32)14-4-6-17(36)7-5-14/h1-7,10,19,22,32,36-37H,8-9,11-13,31H2,(H,33,40)(H,38,39)/b20-18-,32-23+,34-21+
InChIKeyPWZYMOGFMSFGGX-SFGLCNPLSA-N
XLogP4.18
TPSA172.33 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.98
LogP ≤ 54.18
H-Bond Donors ≤ 56
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 (5Z)-5-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-4-(3-chlorophenyl)imino-2-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of (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) is (5Z)-5-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-4-(3-chlorophenyl)imino-2-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for (5Z)-5-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-4-(3-chlorophenyl)imino-2-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for (5Z)-5-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-4-(3-chlorophenyl)imino-2-hydroxycyclohexane-1-carboxylic acid is [H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CC(C(=O)O)C(O)C\C1=N/c1cccc(Cl)c1.
What is the InChIKey of (5Z)-5-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-4-(3-chlorophenyl)imino-2-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is PWZYMOGFMSFGGX-SFGLCNPLSA-N. The full InChI is InChI=1S/C26H27ClF3N5O5/c27-15-2-1-3-16(10-15)34-21-12-22(37)19(24(38)39)11-18(21)20(31)13-33-25(40)35(9-8-26(28,29)30)23(32)14-4-6-17(36)7-5-14/h1-7,10,19,22,32,36-37H,8-9,11-13,31H2,(H,33,40)(H,38,39)/b20-18-,32-23+,34-21+.
What are the key properties of (5Z)-5-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-4-(3-chlorophenyl)imino-2-hydroxycyclohexane-1-carboxylic acid?
(5Z)-5-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-4-(3-chlorophenyl)imino-2-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 581.98 g/mol, XLogP of 4.18, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-4-(3-chlorophenyl)imino-2-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 178149003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).