1-amino-N-[[4-(2-cyano-4-fluoroanilino)phenyl]methyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C20H18F4N4O3 — CID 67541750

IUPAC1-amino-N-[[4-(2-cyano-4-fluoroanilino)phenyl]methyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cc(F)ccc1Nc1ccc(CNC(=O)C2(N)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17FN4O.C2HF3O2/c19-14-3-6-16(13(9-14)10-20)23-15-4-1-12(2-5-15)11-22-17(24)18(21)7-8-18;3-2(4,5)1(6)7/h1-6,9,23H,7-8,11,21H2,(H,22,24);(H,6,7)
InChIKeyVRIAFZXIEIDBQM-UHFFFAOYSA-N
MW438.38 g/mol
LogP3.18
Rot. Bonds5

About 1-amino-N-[[4-(2-cyano-4-fluoroanilino)phenyl]methyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

1-amino-N-[[4-(2-cyano-4-fluoroanilino)phenyl]methyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67541750) has the molecular formula C20H18F4N4O3 and a molecular weight of 438.38 g/mol. Its IUPAC name is 1-amino-N-[[4-(2-cyano-4-fluoroanilino)phenyl]methyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-amino-N-[[4-(2-cyano-4-fluoroanilino)phenyl]methyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67541750
Molecular FormulaC20H18F4N4O3
Molecular Weight438.38 g/mol
Exact Mass438.13
IUPAC Name1-amino-N-[[4-(2-cyano-4-fluoroanilino)phenyl]methyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cc(F)ccc1Nc1ccc(CNC(=O)C2(N)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17FN4O.C2HF3O2/c19-14-3-6-16(13(9-14)10-20)23-15-4-1-12(2-5-15)11-22-17(24)18(21)7-8-18;3-2(4,5)1(6)7/h1-6,9,23H,7-8,11,21H2,(H,22,24);(H,6,7)
InChIKeyVRIAFZXIEIDBQM-UHFFFAOYSA-N
XLogP3.18
TPSA128.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-amino-N-[[4-(2-cyano-4-fluoroanilino)phenyl]methyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-amino-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 59496228
2-(4-aminoanilino)-5-fluorobenzonitrile
CID 63672563
N-[[4-(2-cyano-5-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide
CID 149308940
2-(4-butylanilino)-5-fluorobenzonitrile
CID 63668868
1-amino-N-[[4-(2-cyano-5-fluoroindol-1-yl)phenyl]methyl]cyclopropane-1-carboxamide;hydrochloride
CID 67517859
1-(aminomethyl)-N-(2-cyano-4-fluorophenyl)cyclopropane-1-carboxamide
CID 82016106
3-amino-N-(2-cyano-4-fluorophenyl)oxolane-3-carboxamide
CID 82016621
1-(2-cyano-4-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115577068
4-(2-cyano-4-fluoroanilino)-3-methylbenzoic acid
CID 82015745
5-(2-cyano-4-fluoroanilino)-2-methylbenzoic acid
CID 63674787
1-(2-cyano-4-fluorophenyl)-3-[[4-(diethylaminomethyl)phenyl]methyl]urea
CID 78839329
3-[(2-cyano-4-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 82015353

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[[4-(2-cyano-4-fluoroanilino)phenyl]methyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-amino-N-[[4-(2-cyano-4-fluoroanilino)phenyl]methyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 67541750) is 1-amino-N-[[4-(2-cyano-4-fluoroanilino)phenyl]methyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-amino-N-[[4-(2-cyano-4-fluoroanilino)phenyl]methyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-amino-N-[[4-(2-cyano-4-fluoroanilino)phenyl]methyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is N#Cc1cc(F)ccc1Nc1ccc(CNC(=O)C2(N)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-amino-N-[[4-(2-cyano-4-fluoroanilino)phenyl]methyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VRIAFZXIEIDBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O.C2HF3O2/c19-14-3-6-16(13(9-14)10-20)23-15-4-1-12(2-5-15)11-22-17(24)18(21)7-8-18;3-2(4,5)1(6)7/h1-6,9,23H,7-8,11,21H2,(H,22,24);(H,6,7).
What are the key properties of 1-amino-N-[[4-(2-cyano-4-fluoroanilino)phenyl]methyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
1-amino-N-[[4-(2-cyano-4-fluoroanilino)phenyl]methyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 438.38 g/mol, XLogP of 3.18, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[[4-(2-cyano-4-fluoroanilino)phenyl]methyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67541750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).