(4Z)-4-[1-amino-2-[[(4-methylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-1-methylcyclohexane-1-carboxamide;ethane

C30H38ClF3N6O2 — CID 178148609

IUPAC(4Z)-4-[1-amino-2-[[(4-methylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-1-methylcyclohexane-1-carboxamide;ethane
SMILESCC.[H]/N=C(\c1ccc(C)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCC(C)(C(N)=O)C\C1=N/c1cccc(Cl)c1
InChIInChI=1S/C28H32ClF3N6O2.C2H6/c1-17-6-8-18(9-7-17)24(34)38(13-12-28(30,31)32)26(40)36-16-22(33)21-10-11-27(2,25(35)39)15-23(21)37-20-5-3-4-19(29)14-20;1-2/h3-9,14,34H,10-13,15-16,33H2,1-2H3,(H2,35,39)(H,36,40);1-2H3/b22-21-,34-24+,37-23+;
InChIKeyMJOKTNSHAAOOQN-VODUZLGISA-N
MW607.12 g/mol
LogP6.62
Rot. Bonds7

About (4Z)-4-[1-amino-2-[[(4-methylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-1-methylcyclohexane-1-carboxamide;ethane

(4Z)-4-[1-amino-2-[[(4-methylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-1-methylcyclohexane-1-carboxamide;ethane (PubChem CID 178148609) has the molecular formula C30H38ClF3N6O2 and a molecular weight of 607.12 g/mol. Its IUPAC name is (4Z)-4-[1-amino-2-[[(4-methylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-1-methylcyclohexane-1-carboxamide;ethane.

Molecular Properties

Compound Name(4Z)-4-[1-amino-2-[[(4-methylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-1-methylcyclohexane-1-carboxamide;ethane
PubChem CID178148609
Molecular FormulaC30H38ClF3N6O2
Molecular Weight607.12 g/mol
Exact Mass606.27
IUPAC Name(4Z)-4-[1-amino-2-[[(4-methylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-1-methylcyclohexane-1-carboxamide;ethane
SMILESCC.[H]/N=C(\c1ccc(C)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCC(C)(C(N)=O)C\C1=N/c1cccc(Cl)c1
InChIInChI=1S/C28H32ClF3N6O2.C2H6/c1-17-6-8-18(9-7-17)24(34)38(13-12-28(30,31)32)26(40)36-16-22(33)21-10-11-27(2,25(35)39)15-23(21)37-20-5-3-4-19(29)14-20;1-2/h3-9,14,34H,10-13,15-16,33H2,1-2H3,(H2,35,39)(H,36,40);1-2H3/b22-21-,34-24+,37-23+;
InChIKeyMJOKTNSHAAOOQN-VODUZLGISA-N
XLogP6.62
TPSA137.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.12
LogP ≤ 56.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4Z)-4-[1-amino-2-[[(4-methylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-1-methylcyclohexane-1-carboxamide;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[1-amino-2-[[(4-methylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-1-methylcyclohexane-1-carboxamide;ethane?
The IUPAC name of (4Z)-4-[1-amino-2-[[(4-methylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-1-methylcyclohexane-1-carboxamide;ethane (CID 178148609) is (4Z)-4-[1-amino-2-[[(4-methylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-1-methylcyclohexane-1-carboxamide;ethane.
What is the SMILES notation for (4Z)-4-[1-amino-2-[[(4-methylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-1-methylcyclohexane-1-carboxamide;ethane?
The canonical SMILES for (4Z)-4-[1-amino-2-[[(4-methylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-1-methylcyclohexane-1-carboxamide;ethane is CC.[H]/N=C(\c1ccc(C)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCC(C)(C(N)=O)C\C1=N/c1cccc(Cl)c1.
What is the InChIKey of (4Z)-4-[1-amino-2-[[(4-methylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-1-methylcyclohexane-1-carboxamide;ethane?
The InChIKey is MJOKTNSHAAOOQN-VODUZLGISA-N. The full InChI is InChI=1S/C28H32ClF3N6O2.C2H6/c1-17-6-8-18(9-7-17)24(34)38(13-12-28(30,31)32)26(40)36-16-22(33)21-10-11-27(2,25(35)39)15-23(21)37-20-5-3-4-19(29)14-20;1-2/h3-9,14,34H,10-13,15-16,33H2,1-2H3,(H2,35,39)(H,36,40);1-2H3/b22-21-,34-24+,37-23+;.
What are the key properties of (4Z)-4-[1-amino-2-[[(4-methylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-1-methylcyclohexane-1-carboxamide;ethane?
(4Z)-4-[1-amino-2-[[(4-methylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-1-methylcyclohexane-1-carboxamide;ethane has a molecular weight of 607.12 g/mol, XLogP of 6.62, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[1-amino-2-[[(4-methylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-1-methylcyclohexane-1-carboxamide;ethane is sourced from PubChem (CID 178148609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).