1-[(3-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid

C27H25F3N4O5 — CID 117077977

IUPAC1-[(3-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2cc(-c3cn[nH]c3)ccc2NC(=O)NCc2cccc(OC)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24N4O3.C2HF3O2/c1-31-21-9-6-18(7-10-21)23-13-19(20-15-27-28-16-20)8-11-24(23)29-25(30)26-14-17-4-3-5-22(12-17)32-2;3-2(4,5)1(6)7/h3-13,15-16H,14H2,1-2H3,(H,27,28)(H2,26,29,30);(H,6,7)
InChIKeyGGNFIJUIFNPWKM-UHFFFAOYSA-N
MW542.51 g/mol
LogP5.72
Rot. Bonds7

About 1-[(3-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid

1-[(3-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 117077977) has the molecular formula C27H25F3N4O5 and a molecular weight of 542.51 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
PubChem CID117077977
Molecular FormulaC27H25F3N4O5
Molecular Weight542.51 g/mol
Exact Mass542.18
IUPAC Name1-[(3-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2cc(-c3cn[nH]c3)ccc2NC(=O)NCc2cccc(OC)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24N4O3.C2HF3O2/c1-31-21-9-6-18(7-10-21)23-13-19(20-15-27-28-16-20)8-11-24(23)29-25(30)26-14-17-4-3-5-22(12-17)32-2;3-2(4,5)1(6)7/h3-13,15-16H,14H2,1-2H3,(H,27,28)(H2,26,29,30);(H,6,7)
InChIKeyGGNFIJUIFNPWKM-UHFFFAOYSA-N
XLogP5.72
TPSA125.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.51
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid (CID 117077977) is 1-[(3-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid is COc1ccc(-c2cc(-c3cn[nH]c3)ccc2NC(=O)NCc2cccc(OC)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is GGNFIJUIFNPWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3.C2HF3O2/c1-31-21-9-6-18(7-10-21)23-13-19(20-15-27-28-16-20)8-11-24(23)29-25(30)26-14-17-4-3-5-22(12-17)32-2;3-2(4,5)1(6)7/h3-13,15-16H,14H2,1-2H3,(H,27,28)(H2,26,29,30);(H,6,7).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
1-[(3-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 542.51 g/mol, XLogP of 5.72, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117077977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).