3-amino-2-[[2-(2H-azirin-3-yl)-4-(propan-2-ylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide

C22H29F3N6O3S — CID 123513231

IUPAC3-amino-2-[[2-(2H-azirin-3-yl)-4-(propan-2-ylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
SMILESCC(C)NC1CCC(/N=C/C(C(N)=O)/C(N)=N/c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(C2=NC2)C1
InChIInChI=1S/C22H29F3N6O3S/c1-12(2)30-14-5-8-18(16(9-14)19-11-29-19)28-10-17(21(27)32)20(26)31-13-3-6-15(7-4-13)35(33,34)22(23,24)25/h3-4,6-7,10,12,14,16-18,30H,5,8-9,11H2,1-2H3,(H2,26,31)(H2,27,32)/b28-10+
InChIKeyZNBYKSUIHDWXAR-ORBVJSQLSA-N
MW514.57 g/mol
LogP2.13
Rot. Bonds9

About 3-amino-2-[[2-(2H-azirin-3-yl)-4-(propan-2-ylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide

3-amino-2-[[2-(2H-azirin-3-yl)-4-(propan-2-ylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide (PubChem CID 123513231) has the molecular formula C22H29F3N6O3S and a molecular weight of 514.57 g/mol. Its IUPAC name is 3-amino-2-[[2-(2H-azirin-3-yl)-4-(propan-2-ylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide.

Molecular Properties

Compound Name3-amino-2-[[2-(2H-azirin-3-yl)-4-(propan-2-ylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
PubChem CID123513231
Molecular FormulaC22H29F3N6O3S
Molecular Weight514.57 g/mol
Exact Mass514.20
IUPAC Name3-amino-2-[[2-(2H-azirin-3-yl)-4-(propan-2-ylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
SMILESCC(C)NC1CCC(/N=C/C(C(N)=O)/C(N)=N/c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(C2=NC2)C1
InChIInChI=1S/C22H29F3N6O3S/c1-12(2)30-14-5-8-18(16(9-14)19-11-29-19)28-10-17(21(27)32)20(26)31-13-3-6-15(7-4-13)35(33,34)22(23,24)25/h3-4,6-7,10,12,14,16-18,30H,5,8-9,11H2,1-2H3,(H2,26,31)(H2,27,32)/b28-10+
InChIKeyZNBYKSUIHDWXAR-ORBVJSQLSA-N
XLogP2.13
TPSA152.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 52.13
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'}

Analyze 3-amino-2-[[2-(2H-azirin-3-yl)-4-(propan-2-ylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[2-(2H-azirin-3-yl)-4-(propan-2-ylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide?
The IUPAC name of 3-amino-2-[[2-(2H-azirin-3-yl)-4-(propan-2-ylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide (CID 123513231) is 3-amino-2-[[2-(2H-azirin-3-yl)-4-(propan-2-ylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide.
What is the SMILES notation for 3-amino-2-[[2-(2H-azirin-3-yl)-4-(propan-2-ylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide?
The canonical SMILES for 3-amino-2-[[2-(2H-azirin-3-yl)-4-(propan-2-ylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide is CC(C)NC1CCC(/N=C/C(C(N)=O)/C(N)=N/c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(C2=NC2)C1.
What is the InChIKey of 3-amino-2-[[2-(2H-azirin-3-yl)-4-(propan-2-ylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide?
The InChIKey is ZNBYKSUIHDWXAR-ORBVJSQLSA-N. The full InChI is InChI=1S/C22H29F3N6O3S/c1-12(2)30-14-5-8-18(16(9-14)19-11-29-19)28-10-17(21(27)32)20(26)31-13-3-6-15(7-4-13)35(33,34)22(23,24)25/h3-4,6-7,10,12,14,16-18,30H,5,8-9,11H2,1-2H3,(H2,26,31)(H2,27,32)/b28-10+.
What are the key properties of 3-amino-2-[[2-(2H-azirin-3-yl)-4-(propan-2-ylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide?
3-amino-2-[[2-(2H-azirin-3-yl)-4-(propan-2-ylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide has a molecular weight of 514.57 g/mol, XLogP of 2.13, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[2-(2H-azirin-3-yl)-4-(propan-2-ylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide is sourced from PubChem (CID 123513231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).