3-amino-2-[[2-(cyanomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide

C19H22F3N5O3S — CID 123980546

IUPAC3-amino-2-[[2-(cyanomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
SMILESN#CCC1CCCCC1/N=C/C(C(N)=O)/C(N)=N/c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H22F3N5O3S/c20-19(21,22)31(29,30)14-7-5-13(6-8-14)27-17(24)15(18(25)28)11-26-16-4-2-1-3-12(16)9-10-23/h5-8,11-12,15-16H,1-4,9H2,(H2,24,27)(H2,25,28)/b26-11+
InChIKeyNNGLZXWOZGPAIO-KBKYJPHKSA-N
MW457.48 g/mol
LogP2.61
Rot. Bonds7

About 3-amino-2-[[2-(cyanomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide

3-amino-2-[[2-(cyanomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide (PubChem CID 123980546) has the molecular formula C19H22F3N5O3S and a molecular weight of 457.48 g/mol. Its IUPAC name is 3-amino-2-[[2-(cyanomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide.

Molecular Properties

Compound Name3-amino-2-[[2-(cyanomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
PubChem CID123980546
Molecular FormulaC19H22F3N5O3S
Molecular Weight457.48 g/mol
Exact Mass457.14
IUPAC Name3-amino-2-[[2-(cyanomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
SMILESN#CCC1CCCCC1/N=C/C(C(N)=O)/C(N)=N/c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H22F3N5O3S/c20-19(21,22)31(29,30)14-7-5-13(6-8-14)27-17(24)15(18(25)28)11-26-16-4-2-1-3-12(16)9-10-23/h5-8,11-12,15-16H,1-4,9H2,(H2,24,27)(H2,25,28)/b26-11+
InChIKeyNNGLZXWOZGPAIO-KBKYJPHKSA-N
XLogP2.61
TPSA151.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[2-(cyanomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide?
The IUPAC name of 3-amino-2-[[2-(cyanomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide (CID 123980546) is 3-amino-2-[[2-(cyanomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide.
What is the SMILES notation for 3-amino-2-[[2-(cyanomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide?
The canonical SMILES for 3-amino-2-[[2-(cyanomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide is N#CCC1CCCCC1/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-[[2-(cyanomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide?
The InChIKey is NNGLZXWOZGPAIO-KBKYJPHKSA-N. The full InChI is InChI=1S/C19H22F3N5O3S/c20-19(21,22)31(29,30)14-7-5-13(6-8-14)27-17(24)15(18(25)28)11-26-16-4-2-1-3-12(16)9-10-23/h5-8,11-12,15-16H,1-4,9H2,(H2,24,27)(H2,25,28)/b26-11+.
What are the key properties of 3-amino-2-[[2-(cyanomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide?
3-amino-2-[[2-(cyanomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide has a molecular weight of 457.48 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[2-(cyanomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide is sourced from PubChem (CID 123980546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).