3-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid

C28H25F3N4O4 — CID 138583907

IUPAC3-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid
SMILESCn1cc(-c2cccc(OC(F)(F)F)c2-c2ccc(NC(=O)NCc3ccc(CCC(=O)O)cc3)cc2)cn1
InChIInChI=1S/C28H25F3N4O4/c1-35-17-21(16-33-35)23-3-2-4-24(39-28(29,30)31)26(23)20-10-12-22(13-11-20)34-27(38)32-15-19-7-5-18(6-8-19)9-14-25(36)37/h2-8,10-13,16-17H,9,14-15H2,1H3,(H,36,37)(H2,32,34,38)
InChIKeyRUPZSUAEKFWUFE-UHFFFAOYSA-N
MW538.53 g/mol
LogP5.99
Rot. Bonds9

About 3-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid

3-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid (PubChem CID 138583907) has the molecular formula C28H25F3N4O4 and a molecular weight of 538.53 g/mol. Its IUPAC name is 3-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid
PubChem CID138583907
Molecular FormulaC28H25F3N4O4
Molecular Weight538.53 g/mol
Exact Mass538.18
IUPAC Name3-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid
SMILESCn1cc(-c2cccc(OC(F)(F)F)c2-c2ccc(NC(=O)NCc3ccc(CCC(=O)O)cc3)cc2)cn1
InChIInChI=1S/C28H25F3N4O4/c1-35-17-21(16-33-35)23-3-2-4-24(39-28(29,30)31)26(23)20-10-12-22(13-11-20)34-27(38)32-15-19-7-5-18(6-8-19)9-14-25(36)37/h2-8,10-13,16-17H,9,14-15H2,1H3,(H,36,37)(H2,32,34,38)
InChIKeyRUPZSUAEKFWUFE-UHFFFAOYSA-N
XLogP5.99
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.53
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid with MolForge

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Related Compounds

3-(4-{[3-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-1H-pyrazol-1-yl]methyl}phenyl)propanoic acid
CID 23647518
US10647665, Example 1-22b
CID 138583936
US10647665, Example 1-22a
CID 138600551
1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 117076608
1-[(2-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 117076669
1-[(4-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 117076670
1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 117077543
1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid
CID 117077919
1-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid
CID 117077920
1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-3,5-bis(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 117077930
1-[(3-Methoxyphenyl)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 117077949
3-[(3-methoxyphenyl)methyl]-1-methyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 117077951

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid (CID 138583907) is 3-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid is Cn1cc(-c2cccc(OC(F)(F)F)c2-c2ccc(NC(=O)NCc3ccc(CCC(=O)O)cc3)cc2)cn1.
What is the InChIKey of 3-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid?
The InChIKey is RUPZSUAEKFWUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O4/c1-35-17-21(16-33-35)23-3-2-4-24(39-28(29,30)31)26(23)20-10-12-22(13-11-20)34-27(38)32-15-19-7-5-18(6-8-19)9-14-25(36)37/h2-8,10-13,16-17H,9,14-15H2,1H3,(H,36,37)(H2,32,34,38).
What are the key properties of 3-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid?
3-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid has a molecular weight of 538.53 g/mol, XLogP of 5.99, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 138583907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).