1-[1-(4-chlorophenyl)-1-imino-3-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methylamino]propan-2-yl]pyrrolidin-2-one;cyanamide

C23H32ClF3N6O — CID 142988262

IUPAC1-[1-(4-chlorophenyl)-1-imino-3-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methylamino]propan-2-yl]pyrrolidin-2-one;cyanamide
SMILESN#CN.[H]/N=C(\c1ccc(Cl)cc1)C(CNCNCC1CCCC(C(F)(F)F)C1)N1CCCC1=O
InChIInChI=1S/C22H30ClF3N4O.CH2N2/c23-18-8-6-16(7-9-18)21(27)19(30-10-2-5-20(30)31)13-29-14-28-12-15-3-1-4-17(11-15)22(24,25)26;2-1-3/h6-9,15,17,19,27-29H,1-5,10-14H2;2H2/b27-21+;
InChIKeyJBOXVWFLGZKNFZ-XTNAOULASA-N
MW501.00 g/mol
LogP3.63
Rot. Bonds9

About 1-[1-(4-chlorophenyl)-1-imino-3-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methylamino]propan-2-yl]pyrrolidin-2-one;cyanamide

1-[1-(4-chlorophenyl)-1-imino-3-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methylamino]propan-2-yl]pyrrolidin-2-one;cyanamide (PubChem CID 142988262) has the molecular formula C23H32ClF3N6O and a molecular weight of 501.00 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-1-imino-3-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methylamino]propan-2-yl]pyrrolidin-2-one;cyanamide.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-1-imino-3-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methylamino]propan-2-yl]pyrrolidin-2-one;cyanamide
PubChem CID142988262
Molecular FormulaC23H32ClF3N6O
Molecular Weight501.00 g/mol
Exact Mass500.23
IUPAC Name1-[1-(4-chlorophenyl)-1-imino-3-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methylamino]propan-2-yl]pyrrolidin-2-one;cyanamide
SMILESN#CN.[H]/N=C(\c1ccc(Cl)cc1)C(CNCNCC1CCCC(C(F)(F)F)C1)N1CCCC1=O
InChIInChI=1S/C22H30ClF3N4O.CH2N2/c23-18-8-6-16(7-9-18)21(27)19(30-10-2-5-20(30)31)13-29-14-28-12-15-3-1-4-17(11-15)22(24,25)26;2-1-3/h6-9,15,17,19,27-29H,1-5,10-14H2;2H2/b27-21+;
InChIKeyJBOXVWFLGZKNFZ-XTNAOULASA-N
XLogP3.63
TPSA118.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.00
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-1-imino-3-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methylamino]propan-2-yl]pyrrolidin-2-one;cyanamide?
The IUPAC name of 1-[1-(4-chlorophenyl)-1-imino-3-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methylamino]propan-2-yl]pyrrolidin-2-one;cyanamide (CID 142988262) is 1-[1-(4-chlorophenyl)-1-imino-3-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methylamino]propan-2-yl]pyrrolidin-2-one;cyanamide.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-1-imino-3-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methylamino]propan-2-yl]pyrrolidin-2-one;cyanamide?
The canonical SMILES for 1-[1-(4-chlorophenyl)-1-imino-3-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methylamino]propan-2-yl]pyrrolidin-2-one;cyanamide is N#CN.[H]/N=C(\c1ccc(Cl)cc1)C(CNCNCC1CCCC(C(F)(F)F)C1)N1CCCC1=O.
What is the InChIKey of 1-[1-(4-chlorophenyl)-1-imino-3-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methylamino]propan-2-yl]pyrrolidin-2-one;cyanamide?
The InChIKey is JBOXVWFLGZKNFZ-XTNAOULASA-N. The full InChI is InChI=1S/C22H30ClF3N4O.CH2N2/c23-18-8-6-16(7-9-18)21(27)19(30-10-2-5-20(30)31)13-29-14-28-12-15-3-1-4-17(11-15)22(24,25)26;2-1-3/h6-9,15,17,19,27-29H,1-5,10-14H2;2H2/b27-21+;.
What are the key properties of 1-[1-(4-chlorophenyl)-1-imino-3-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methylamino]propan-2-yl]pyrrolidin-2-one;cyanamide?
1-[1-(4-chlorophenyl)-1-imino-3-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methylamino]propan-2-yl]pyrrolidin-2-one;cyanamide has a molecular weight of 501.00 g/mol, XLogP of 3.63, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-1-imino-3-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methylamino]propan-2-yl]pyrrolidin-2-one;cyanamide is sourced from PubChem (CID 142988262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).