3-amino-2-[[4-(2,2-difluoroethylamino)-2-(methyliminomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide

C21H27F5N6O3S — CID 123841415

IUPAC3-amino-2-[[4-(2,2-difluoroethylamino)-2-(methyliminomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
SMILESC/N=C/C1CC(NCC(F)F)CCC1/N=C/C(C(N)=O)/C(N)=N/c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C21H27F5N6O3S/c1-29-9-12-8-14(30-11-18(22)23)4-7-17(12)31-10-16(20(28)33)19(27)32-13-2-5-15(6-3-13)36(34,35)21(24,25)26/h2-3,5-6,9-10,12,14,16-18,30H,4,7-8,11H2,1H3,(H2,27,32)(H2,28,33)/b29-9+,31-10+
InChIKeyAPKMCNKUJRQWAC-TUKCMUNPSA-N
MW538.54 g/mol
LogP2.23
Rot. Bonds10

About 3-amino-2-[[4-(2,2-difluoroethylamino)-2-(methyliminomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide

3-amino-2-[[4-(2,2-difluoroethylamino)-2-(methyliminomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide (PubChem CID 123841415) has the molecular formula C21H27F5N6O3S and a molecular weight of 538.54 g/mol. Its IUPAC name is 3-amino-2-[[4-(2,2-difluoroethylamino)-2-(methyliminomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide.

Molecular Properties

Compound Name3-amino-2-[[4-(2,2-difluoroethylamino)-2-(methyliminomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
PubChem CID123841415
Molecular FormulaC21H27F5N6O3S
Molecular Weight538.54 g/mol
Exact Mass538.18
IUPAC Name3-amino-2-[[4-(2,2-difluoroethylamino)-2-(methyliminomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
SMILESC/N=C/C1CC(NCC(F)F)CCC1/N=C/C(C(N)=O)/C(N)=N/c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C21H27F5N6O3S/c1-29-9-12-8-14(30-11-18(22)23)4-7-17(12)31-10-16(20(28)33)19(27)32-13-2-5-15(6-3-13)36(34,35)21(24,25)26/h2-3,5-6,9-10,12,14,16-18,30H,4,7-8,11H2,1H3,(H2,27,32)(H2,28,33)/b29-9+,31-10+
InChIKeyAPKMCNKUJRQWAC-TUKCMUNPSA-N
XLogP2.23
TPSA152.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.54
LogP ≤ 52.23
H-Bond Donors ≤ 53
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 3-amino-2-[[4-(2,2-difluoroethylamino)-2-(methyliminomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide?
The IUPAC name of 3-amino-2-[[4-(2,2-difluoroethylamino)-2-(methyliminomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide (CID 123841415) is 3-amino-2-[[4-(2,2-difluoroethylamino)-2-(methyliminomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide.
What is the SMILES notation for 3-amino-2-[[4-(2,2-difluoroethylamino)-2-(methyliminomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide?
The canonical SMILES for 3-amino-2-[[4-(2,2-difluoroethylamino)-2-(methyliminomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide is C/N=C/C1CC(NCC(F)F)CCC1/N=C/C(C(N)=O)/C(N)=N/c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 3-amino-2-[[4-(2,2-difluoroethylamino)-2-(methyliminomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide?
The InChIKey is APKMCNKUJRQWAC-TUKCMUNPSA-N. The full InChI is InChI=1S/C21H27F5N6O3S/c1-29-9-12-8-14(30-11-18(22)23)4-7-17(12)31-10-16(20(28)33)19(27)32-13-2-5-15(6-3-13)36(34,35)21(24,25)26/h2-3,5-6,9-10,12,14,16-18,30H,4,7-8,11H2,1H3,(H2,27,32)(H2,28,33)/b29-9+,31-10+.
What are the key properties of 3-amino-2-[[4-(2,2-difluoroethylamino)-2-(methyliminomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide?
3-amino-2-[[4-(2,2-difluoroethylamino)-2-(methyliminomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide has a molecular weight of 538.54 g/mol, XLogP of 2.23, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[4-(2,2-difluoroethylamino)-2-(methyliminomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide is sourced from PubChem (CID 123841415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).