(E)-3-[[(1S,4R)-2-cyano-4-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide

C22H26F6N6O2S — CID 137176745

IUPAC(E)-3-[[(1S,4R)-2-cyano-4-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCN(CCC(F)(F)F)[C@@H]1CC[C@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(S(=O)C(F)(F)F)cc2)C(C#N)C1
InChIInChI=1S/C22H26F6N6O2S/c1-34(9-8-21(23,24)25)15-4-7-18(13(10-15)11-29)32-12-17(20(31)35)19(30)33-14-2-5-16(6-3-14)37(36)22(26,27)28/h2-3,5-6,12-13,15,18,32H,4,7-10H2,1H3,(H2,30,33)(H2,31,35)/b17-12+/t13?,15-,18+,37?/m1/s1
InChIKeyOLWBSZIYYDZZIB-KFVGSDLYSA-N
MW552.55 g/mol
LogP3.21
Rot. Bonds9

About (E)-3-[[(1S,4R)-2-cyano-4-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide

(E)-3-[[(1S,4R)-2-cyano-4-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176745) has the molecular formula C22H26F6N6O2S and a molecular weight of 552.55 g/mol. Its IUPAC name is (E)-3-[[(1S,4R)-2-cyano-4-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S,4R)-2-cyano-4-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176745
Molecular FormulaC22H26F6N6O2S
Molecular Weight552.55 g/mol
Exact Mass552.17
IUPAC Name(E)-3-[[(1S,4R)-2-cyano-4-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCN(CCC(F)(F)F)[C@@H]1CC[C@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(S(=O)C(F)(F)F)cc2)C(C#N)C1
InChIInChI=1S/C22H26F6N6O2S/c1-34(9-8-21(23,24)25)15-4-7-18(13(10-15)11-29)32-12-17(20(31)35)19(30)33-14-2-5-16(6-3-14)37(36)22(26,27)28/h2-3,5-6,12-13,15,18,32H,4,7-10H2,1H3,(H2,30,33)(H2,31,35)/b17-12+/t13?,15-,18+,37?/m1/s1
InChIKeyOLWBSZIYYDZZIB-KFVGSDLYSA-N
XLogP3.21
TPSA137.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.55
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Amino-2-[[2-cyano-4-[(1,1-dioxothiolan-3-yl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
CID 123160846
2-[N-[(E)-[2-cyano-4-(methylamino)cyclohexylidene]amino]-N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]butanamide
CID 123181147
1-[4-[2-(Fluoromethyl)pyrrolidin-1-yl]-2-methanimidoylcyclohexyl]-2-[4-(trifluoromethylsulfonyl)anilino]azet-1-ium-3-carboxamide
CID 123341112
3-amino-2-[[2-(2H-azirin-3-yl)-4-(propan-2-ylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
CID 123513231
3-Amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide
CID 123575166
3-Amino-2-[[2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
CID 123596442
3-Amino-2-[[2-cyano-4-(3-fluoropyrrolidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
CID 123656527
3-Amino-2-[[4-(3-fluoropyrrolidin-1-yl)-2-methylcyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
CID 123790604
3-Amino-2-[[4-(2,2-difluoroethylamino)-2-(methyliminomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
CID 123841415
3-Amino-2-[[2-(cyanomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
CID 123980546
(2E)-5-amino-2-[[[(1S,4R)-2-cyano-4-(3,3,3-trifluoropropylamino)cyclohexyl]amino]methylidene]-5-[4-(trifluoromethylsulfonyl)phenyl]iminopentanamide
CID 130284702
(E)-3-[[(3S,4S)-3-cyano-1-(2,2-difluoroethyl)piperidin-4-yl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176649

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(1S,4R)-2-cyano-4-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1S,4R)-2-cyano-4-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176745) is (E)-3-[[(1S,4R)-2-cyano-4-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1S,4R)-2-cyano-4-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S,4R)-2-cyano-4-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide is CN(CCC(F)(F)F)[C@@H]1CC[C@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(S(=O)C(F)(F)F)cc2)C(C#N)C1.
What is the InChIKey of (E)-3-[[(1S,4R)-2-cyano-4-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is OLWBSZIYYDZZIB-KFVGSDLYSA-N. The full InChI is InChI=1S/C22H26F6N6O2S/c1-34(9-8-21(23,24)25)15-4-7-18(13(10-15)11-29)32-12-17(20(31)35)19(30)33-14-2-5-16(6-3-14)37(36)22(26,27)28/h2-3,5-6,12-13,15,18,32H,4,7-10H2,1H3,(H2,30,33)(H2,31,35)/b17-12+/t13?,15-,18+,37?/m1/s1.
What are the key properties of (E)-3-[[(1S,4R)-2-cyano-4-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[(1S,4R)-2-cyano-4-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 552.55 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1S,4R)-2-cyano-4-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).