[1-[5-[[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-fluoro-3-iminoprop-1-enyl]-methylazanium

C20H23F4N4OS+ — CID 163877174

IUPAC[1-[5-[[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-fluoro-3-iminoprop-1-enyl]-methylazanium
SMILES[H]/N=C/C(F)=C([NH2+]C)c1cc(C(=O)NC(CN)Cc2ccccc2C(F)(F)F)sc1C
InChIInChI=1S/C20H22F4N4OS/c1-11-14(18(27-2)16(21)10-26)8-17(30-11)19(29)28-13(9-25)7-12-5-3-4-6-15(12)20(22,23)24/h3-6,8,10,13,26-27H,7,9,25H2,1-2H3,(H,28,29)/p+1/b18-16?,26-10+
InChIKeyPPWZXRPIAQJBDM-BHBGMEHLSA-O
MW443.49 g/mol
LogP2.86
Rot. Bonds8

About [1-[5-[[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-fluoro-3-iminoprop-1-enyl]-methylazanium

[1-[5-[[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-fluoro-3-iminoprop-1-enyl]-methylazanium (PubChem CID 163877174) has the molecular formula C20H23F4N4OS+ and a molecular weight of 443.49 g/mol. Its IUPAC name is [1-[5-[[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-fluoro-3-iminoprop-1-enyl]-methylazanium.

Molecular Properties

Compound Name[1-[5-[[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-fluoro-3-iminoprop-1-enyl]-methylazanium
PubChem CID163877174
Molecular FormulaC20H23F4N4OS+
Molecular Weight443.49 g/mol
Exact Mass443.15
IUPAC Name[1-[5-[[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-fluoro-3-iminoprop-1-enyl]-methylazanium
SMILES[H]/N=C/C(F)=C([NH2+]C)c1cc(C(=O)NC(CN)Cc2ccccc2C(F)(F)F)sc1C
InChIInChI=1S/C20H22F4N4OS/c1-11-14(18(27-2)16(21)10-26)8-17(30-11)19(29)28-13(9-25)7-12-5-3-4-6-15(12)20(22,23)24/h3-6,8,10,13,26-27H,7,9,25H2,1-2H3,(H,28,29)/p+1/b18-16?,26-10+
InChIKeyPPWZXRPIAQJBDM-BHBGMEHLSA-O
XLogP2.86
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-N-[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 9535787
N-[[(1R,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
CID 5771838
N-(2-(dimethylamino)-2-(thiophen-3-yl)ethyl)-3-(trifluoromethyl)benzamide
CID 16931125
N-(2-(pyrrolidin-1-yl)-2-(thiophen-3-yl)ethyl)-2-(trifluoromethyl)benzamide
CID 16931556
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-3,5-difluorobenzamide
CID 47024496
N-[(R)-2-(1-azepanyl)-2-(3-thienyl)ethyl]o-(trifluoromethyl)benzamide
CID 51446238
5-propan-2-yl-N-[[2-(trifluoromethyl)phenyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
CID 53171015
N-(2-(4-(thiophen-2-yl)piperidin-1-yl)ethyl)-2-(trifluoromethyl)benzamide
CID 71787090
4-(4-fluorophenyl)-5-methyl-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 75425518
N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-methylthiophene-2-carboxamide;hydrochloride
CID 155564927
N-[(R)-[(1R,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
CID 3247443
N-[1-(3,4-difluorophenyl)ethyl]-5-methylthiophene-2-carboxamide
CID 17397972

Frequently Asked Questions

What is the IUPAC name of [1-[5-[[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-fluoro-3-iminoprop-1-enyl]-methylazanium?
The IUPAC name of [1-[5-[[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-fluoro-3-iminoprop-1-enyl]-methylazanium (CID 163877174) is [1-[5-[[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-fluoro-3-iminoprop-1-enyl]-methylazanium.
What is the SMILES notation for [1-[5-[[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-fluoro-3-iminoprop-1-enyl]-methylazanium?
The canonical SMILES for [1-[5-[[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-fluoro-3-iminoprop-1-enyl]-methylazanium is [H]/N=C/C(F)=C([NH2+]C)c1cc(C(=O)NC(CN)Cc2ccccc2C(F)(F)F)sc1C.
What is the InChIKey of [1-[5-[[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-fluoro-3-iminoprop-1-enyl]-methylazanium?
The InChIKey is PPWZXRPIAQJBDM-BHBGMEHLSA-O. The full InChI is InChI=1S/C20H22F4N4OS/c1-11-14(18(27-2)16(21)10-26)8-17(30-11)19(29)28-13(9-25)7-12-5-3-4-6-15(12)20(22,23)24/h3-6,8,10,13,26-27H,7,9,25H2,1-2H3,(H,28,29)/p+1/b18-16?,26-10+.
What are the key properties of [1-[5-[[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-fluoro-3-iminoprop-1-enyl]-methylazanium?
[1-[5-[[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-fluoro-3-iminoprop-1-enyl]-methylazanium has a molecular weight of 443.49 g/mol, XLogP of 2.86, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-fluoro-3-iminoprop-1-enyl]-methylazanium is sourced from PubChem (CID 163877174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).