1-(2-fluorophenyl)-N-[(4-imidazol-1-ylphenyl)methyl]-1-(1-methylimidazol-2-yl)methanamine;2,2,2-trifluoroacetic acid

C23H21F4N5O2 — CID 154814655

IUPAC1-(2-fluorophenyl)-N-[(4-imidazol-1-ylphenyl)methyl]-1-(1-methylimidazol-2-yl)methanamine;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1C(NCc1ccc(-n2ccnc2)cc1)c1ccccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20FN5.C2HF3O2/c1-26-12-11-24-21(26)20(18-4-2-3-5-19(18)22)25-14-16-6-8-17(9-7-16)27-13-10-23-15-27;3-2(4,5)1(6)7/h2-13,15,20,25H,14H2,1H3;(H,6,7)
InChIKeyHNWNCBXWOVXUPW-UHFFFAOYSA-N
MW475.45 g/mol
LogP4.26
Rot. Bonds6

About 1-(2-fluorophenyl)-N-[(4-imidazol-1-ylphenyl)methyl]-1-(1-methylimidazol-2-yl)methanamine;2,2,2-trifluoroacetic acid

1-(2-fluorophenyl)-N-[(4-imidazol-1-ylphenyl)methyl]-1-(1-methylimidazol-2-yl)methanamine;2,2,2-trifluoroacetic acid (PubChem CID 154814655) has the molecular formula C23H21F4N5O2 and a molecular weight of 475.45 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-[(4-imidazol-1-ylphenyl)methyl]-1-(1-methylimidazol-2-yl)methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N-[(4-imidazol-1-ylphenyl)methyl]-1-(1-methylimidazol-2-yl)methanamine;2,2,2-trifluoroacetic acid
PubChem CID154814655
Molecular FormulaC23H21F4N5O2
Molecular Weight475.45 g/mol
Exact Mass475.16
IUPAC Name1-(2-fluorophenyl)-N-[(4-imidazol-1-ylphenyl)methyl]-1-(1-methylimidazol-2-yl)methanamine;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1C(NCc1ccc(-n2ccnc2)cc1)c1ccccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20FN5.C2HF3O2/c1-26-12-11-24-21(26)20(18-4-2-3-5-19(18)22)25-14-16-6-8-17(9-7-16)27-13-10-23-15-27;3-2(4,5)1(6)7/h2-13,15,20,25H,14H2,1H3;(H,6,7)
InChIKeyHNWNCBXWOVXUPW-UHFFFAOYSA-N
XLogP4.26
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-1-(2-fluorophenyl)-1-(1-methylimidazol-2-yl)-N-[(4-methylsulfanylphenyl)methyl]methanamine
CID 92854436
(1R)-N-[(1-benzylpyrazol-4-yl)methyl]-1-(2-fluorophenyl)-1-(1-methylimidazol-2-yl)methanamine
CID 92854442
1-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2S)-4-phenylbutan-2-yl]urea
CID 36508070
2-(3,4-dichlorophenyl)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25346268
1-[2-(4-chlorophenyl)ethyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 36505789
3-(2-fluorophenyl)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 37295393
(1S)-N-[(4-imidazol-1-ylphenyl)methyl]-1-(4-methylphenyl)-1-phenylmethanamine
CID 9113084
2-(2-fluorophenyl)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
CID 50847572
(1R)-N-benzyl-1-(4-fluorophenyl)-1-(1-methylimidazol-2-yl)methanamine
CID 92854408
N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(methoxymethyl)benzamide
CID 18102497
1-[(1R)-1-(2-fluorophenyl)ethyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 36517557
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 46528242

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N-[(4-imidazol-1-ylphenyl)methyl]-1-(1-methylimidazol-2-yl)methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-fluorophenyl)-N-[(4-imidazol-1-ylphenyl)methyl]-1-(1-methylimidazol-2-yl)methanamine;2,2,2-trifluoroacetic acid (CID 154814655) is 1-(2-fluorophenyl)-N-[(4-imidazol-1-ylphenyl)methyl]-1-(1-methylimidazol-2-yl)methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-fluorophenyl)-N-[(4-imidazol-1-ylphenyl)methyl]-1-(1-methylimidazol-2-yl)methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-fluorophenyl)-N-[(4-imidazol-1-ylphenyl)methyl]-1-(1-methylimidazol-2-yl)methanamine;2,2,2-trifluoroacetic acid is Cn1ccnc1C(NCc1ccc(-n2ccnc2)cc1)c1ccccc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-fluorophenyl)-N-[(4-imidazol-1-ylphenyl)methyl]-1-(1-methylimidazol-2-yl)methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is HNWNCBXWOVXUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5.C2HF3O2/c1-26-12-11-24-21(26)20(18-4-2-3-5-19(18)22)25-14-16-6-8-17(9-7-16)27-13-10-23-15-27;3-2(4,5)1(6)7/h2-13,15,20,25H,14H2,1H3;(H,6,7).
What are the key properties of 1-(2-fluorophenyl)-N-[(4-imidazol-1-ylphenyl)methyl]-1-(1-methylimidazol-2-yl)methanamine;2,2,2-trifluoroacetic acid?
1-(2-fluorophenyl)-N-[(4-imidazol-1-ylphenyl)methyl]-1-(1-methylimidazol-2-yl)methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 475.45 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N-[(4-imidazol-1-ylphenyl)methyl]-1-(1-methylimidazol-2-yl)methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154814655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).