3-amino-2-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide

C20H27F5N6O3S — CID 123490283

IUPAC3-amino-2-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide
SMILESNCC1(/N=C/C(C(N)=O)/C(N)=N/c2ccc(S(=O)(=O)C(F)F)cc2)CCC(NCC(F)(F)F)CC1
InChIInChI=1S/C20H27F5N6O3S/c21-18(22)35(33,34)14-3-1-13(2-4-14)31-16(27)15(17(28)32)9-30-19(10-26)7-5-12(6-8-19)29-11-20(23,24)25/h1-4,9,12,15,18,29H,5-8,10-11,26H2,(H2,27,31)(H2,28,32)/b30-9+
InChIKeyQWBYOZYFNOIGRN-OOEWDAAOSA-N
MW526.53 g/mol
LogP1.64
Rot. Bonds10

About 3-amino-2-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide

3-amino-2-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide (PubChem CID 123490283) has the molecular formula C20H27F5N6O3S and a molecular weight of 526.53 g/mol. Its IUPAC name is 3-amino-2-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide.

Molecular Properties

Compound Name3-amino-2-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide
PubChem CID123490283
Molecular FormulaC20H27F5N6O3S
Molecular Weight526.53 g/mol
Exact Mass526.18
IUPAC Name3-amino-2-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide
SMILESNCC1(/N=C/C(C(N)=O)/C(N)=N/c2ccc(S(=O)(=O)C(F)F)cc2)CCC(NCC(F)(F)F)CC1
InChIInChI=1S/C20H27F5N6O3S/c21-18(22)35(33,34)14-3-1-13(2-4-14)31-16(27)15(17(28)32)9-30-19(10-26)7-5-12(6-8-19)29-11-20(23,24)25/h1-4,9,12,15,18,29H,5-8,10-11,26H2,(H2,27,31)(H2,28,32)/b30-9+
InChIKeyQWBYOZYFNOIGRN-OOEWDAAOSA-N
XLogP1.64
TPSA166.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.53
LogP ≤ 51.64
H-Bond Donors ≤ 54
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-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide?
The IUPAC name of 3-amino-2-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide (CID 123490283) is 3-amino-2-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide.
What is the SMILES notation for 3-amino-2-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide?
The canonical SMILES for 3-amino-2-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide is NCC1(/N=C/C(C(N)=O)/C(N)=N/c2ccc(S(=O)(=O)C(F)F)cc2)CCC(NCC(F)(F)F)CC1.
What is the InChIKey of 3-amino-2-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide?
The InChIKey is QWBYOZYFNOIGRN-OOEWDAAOSA-N. The full InChI is InChI=1S/C20H27F5N6O3S/c21-18(22)35(33,34)14-3-1-13(2-4-14)31-16(27)15(17(28)32)9-30-19(10-26)7-5-12(6-8-19)29-11-20(23,24)25/h1-4,9,12,15,18,29H,5-8,10-11,26H2,(H2,27,31)(H2,28,32)/b30-9+.
What are the key properties of 3-amino-2-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide?
3-amino-2-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide has a molecular weight of 526.53 g/mol, XLogP of 1.64, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide is sourced from PubChem (CID 123490283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).