cis-(1R,2S)-2-(3-carbamimidoylphenyl)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C26H21F6N3O3 — CID 10165657

IUPACcis-(1R,2S)-2-(3-carbamimidoylphenyl)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc([C@H]2C[C@H]2C(=O)Nc2ccc(-c3ccccc3C(F)(F)F)cc2)c1
InChIInChI=1S/C24H20F3N3O.C2HF3O2/c25-24(26,27)21-7-2-1-6-18(21)14-8-10-17(11-9-14)30-23(31)20-13-19(20)15-4-3-5-16(12-15)22(28)29;3-2(4,5)1(6)7/h1-12,19-20H,13H2,(H3,28,29)(H,30,31);(H,6,7)/t19-,20-;/m1./s1
InChIKeyWENHOGHNTDMNCI-GZJHNZOKSA-N
MW537.46 g/mol
LogP6.03
Rot. Bonds5

About cis-(1R,2S)-2-(3-carbamimidoylphenyl)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

cis-(1R,2S)-2-(3-carbamimidoylphenyl)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 10165657) has the molecular formula C26H21F6N3O3 and a molecular weight of 537.46 g/mol. Its IUPAC name is cis-(1R,2S)-2-(3-carbamimidoylphenyl)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-(3-carbamimidoylphenyl)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID10165657
Molecular FormulaC26H21F6N3O3
Molecular Weight537.46 g/mol
Exact Mass537.15
IUPAC Namecis-(1R,2S)-2-(3-carbamimidoylphenyl)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc([C@H]2C[C@H]2C(=O)Nc2ccc(-c3ccccc3C(F)(F)F)cc2)c1
InChIInChI=1S/C24H20F3N3O.C2HF3O2/c25-24(26,27)21-7-2-1-6-18(21)14-8-10-17(11-9-14)30-23(31)20-13-19(20)15-4-3-5-16(12-15)22(28)29;3-2(4,5)1(6)7/h1-12,19-20H,13H2,(H3,28,29)(H,30,31);(H,6,7)/t19-,20-;/m1./s1
InChIKeyWENHOGHNTDMNCI-GZJHNZOKSA-N
XLogP6.03
TPSA116.27 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.46
LogP ≤ 56.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cis-(1R,2S)-2-(3-carbamimidoylphenyl)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1S,2R)-2-(3-carbamimidoylphenyl)-N-[4-(5-methyl-2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide
CID 10187916
cis-(1R,2S)-2-phenyl-N-[4-[4-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]cyclopropane-1-carboxamide
CID 93010782
trans-(1S,2S)-2-(3-fluorophenyl)-N-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 118736163
3-(3-carbamimidoylphenyl)-4,4,4-trifluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
CID 54421193
cis-(1R,2S)-N-(4-acetamidophenyl)-2-phenylcyclopropane-1-carboxamide
CID 7071046
4-[[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
CID 134055582
N-(4-acetylphenyl)-2-phenylcyclopropane-1-carboxamide
CID 4205798
N-(4-carbamimidoylphenyl)-2-[2-(3-carbamimidoylphenyl)phenyl]acetamide
CID 87951181
1-(4-carbamimidoylphenyl)-1-[2-(3-carbamimidoylphenyl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)
CID 87951469
N-[3-(hydroxymethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 111116064
2-(3-fluorophenyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]cyclopropane-1-carboxamide
CID 16719204
2-[4-(3-carbamimidoylphenyl)-3-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 67652029

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(3-carbamimidoylphenyl)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of cis-(1R,2S)-2-(3-carbamimidoylphenyl)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 10165657) is cis-(1R,2S)-2-(3-carbamimidoylphenyl)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cis-(1R,2S)-2-(3-carbamimidoylphenyl)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for cis-(1R,2S)-2-(3-carbamimidoylphenyl)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc([C@H]2C[C@H]2C(=O)Nc2ccc(-c3ccccc3C(F)(F)F)cc2)c1.
What is the InChIKey of cis-(1R,2S)-2-(3-carbamimidoylphenyl)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WENHOGHNTDMNCI-GZJHNZOKSA-N. The full InChI is InChI=1S/C24H20F3N3O.C2HF3O2/c25-24(26,27)21-7-2-1-6-18(21)14-8-10-17(11-9-14)30-23(31)20-13-19(20)15-4-3-5-16(12-15)22(28)29;3-2(4,5)1(6)7/h1-12,19-20H,13H2,(H3,28,29)(H,30,31);(H,6,7)/t19-,20-;/m1./s1.
What are the key properties of cis-(1R,2S)-2-(3-carbamimidoylphenyl)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
cis-(1R,2S)-2-(3-carbamimidoylphenyl)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 537.46 g/mol, XLogP of 6.03, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(3-carbamimidoylphenyl)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10165657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).