N-[(4Z)-4-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-[(2-chlorophenyl)methylimino]cyclohexyl]acetamide;methanol

C29H36ClF3N6O4 — CID 178148604

IUPACN-[(4Z)-4-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-[(2-chlorophenyl)methylimino]cyclohexyl]acetamide;methanol
SMILESCO.[H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCC(NC(C)=O)C\C1=N/Cc1ccccc1Cl
InChIInChI=1S/C28H32ClF3N6O3.CH4O/c1-17(39)37-20-8-11-22(25(14-20)35-15-19-4-2-3-5-23(19)29)24(33)16-36-27(41)38(13-12-28(30,31)32)26(34)18-6-9-21(40)10-7-18;1-2/h2-7,9-10,20,34,40H,8,11-16,33H2,1H3,(H,36,41)(H,37,39);2H,1H3/b24-22-,34-26+,35-25+;
InChIKeyNWZPCJIGCMEBPT-DCRKPWFHSA-N
MW625.09 g/mol
LogP4.49
Rot. Bonds8

About N-[(4Z)-4-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-[(2-chlorophenyl)methylimino]cyclohexyl]acetamide;methanol

N-[(4Z)-4-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-[(2-chlorophenyl)methylimino]cyclohexyl]acetamide;methanol (PubChem CID 178148604) has the molecular formula C29H36ClF3N6O4 and a molecular weight of 625.09 g/mol. Its IUPAC name is N-[(4Z)-4-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-[(2-chlorophenyl)methylimino]cyclohexyl]acetamide;methanol.

Molecular Properties

Compound NameN-[(4Z)-4-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-[(2-chlorophenyl)methylimino]cyclohexyl]acetamide;methanol
PubChem CID178148604
Molecular FormulaC29H36ClF3N6O4
Molecular Weight625.09 g/mol
Exact Mass624.24
IUPAC NameN-[(4Z)-4-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-[(2-chlorophenyl)methylimino]cyclohexyl]acetamide;methanol
SMILESCO.[H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCC(NC(C)=O)C\C1=N/Cc1ccccc1Cl
InChIInChI=1S/C28H32ClF3N6O3.CH4O/c1-17(39)37-20-8-11-22(25(14-20)35-15-19-4-2-3-5-23(19)29)24(33)16-36-27(41)38(13-12-28(30,31)32)26(34)18-6-9-21(40)10-7-18;1-2/h2-7,9-10,20,34,40H,8,11-16,33H2,1H3,(H,36,41)(H,37,39);2H,1H3/b24-22-,34-26+,35-25+;
InChIKeyNWZPCJIGCMEBPT-DCRKPWFHSA-N
XLogP4.49
TPSA164.13 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.09
LogP ≤ 54.49
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 N-[(4Z)-4-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-[(2-chlorophenyl)methylimino]cyclohexyl]acetamide;methanol?
The IUPAC name of N-[(4Z)-4-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-[(2-chlorophenyl)methylimino]cyclohexyl]acetamide;methanol (CID 178148604) is N-[(4Z)-4-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-[(2-chlorophenyl)methylimino]cyclohexyl]acetamide;methanol.
What is the SMILES notation for N-[(4Z)-4-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-[(2-chlorophenyl)methylimino]cyclohexyl]acetamide;methanol?
The canonical SMILES for N-[(4Z)-4-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-[(2-chlorophenyl)methylimino]cyclohexyl]acetamide;methanol is CO.[H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCC(NC(C)=O)C\C1=N/Cc1ccccc1Cl.
What is the InChIKey of N-[(4Z)-4-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-[(2-chlorophenyl)methylimino]cyclohexyl]acetamide;methanol?
The InChIKey is NWZPCJIGCMEBPT-DCRKPWFHSA-N. The full InChI is InChI=1S/C28H32ClF3N6O3.CH4O/c1-17(39)37-20-8-11-22(25(14-20)35-15-19-4-2-3-5-23(19)29)24(33)16-36-27(41)38(13-12-28(30,31)32)26(34)18-6-9-21(40)10-7-18;1-2/h2-7,9-10,20,34,40H,8,11-16,33H2,1H3,(H,36,41)(H,37,39);2H,1H3/b24-22-,34-26+,35-25+;.
What are the key properties of N-[(4Z)-4-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-[(2-chlorophenyl)methylimino]cyclohexyl]acetamide;methanol?
N-[(4Z)-4-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-[(2-chlorophenyl)methylimino]cyclohexyl]acetamide;methanol has a molecular weight of 625.09 g/mol, XLogP of 4.49, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4Z)-4-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-[(2-chlorophenyl)methylimino]cyclohexyl]acetamide;methanol is sourced from PubChem (CID 178148604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).