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

C27H23F3N4O4 — CID 138600551

IUPAC2-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid
SMILESCn1cc(-c2cc(NC(=O)NCc3ccc(CC(=O)O)cc3)ccc2-c2ccccc2OC(F)(F)F)cn1
InChIInChI=1S/C27H23F3N4O4/c1-34-16-19(15-32-34)23-13-20(10-11-21(23)22-4-2-3-5-24(22)38-27(28,29)30)33-26(37)31-14-18-8-6-17(7-9-18)12-25(35)36/h2-11,13,15-16H,12,14H2,1H3,(H,35,36)(H2,31,33,37)
InChIKeyRYWPREGEUNIJGJ-UHFFFAOYSA-N
MW524.50 g/mol
LogP5.60
Rot. Bonds8

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

2-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid (PubChem CID 138600551) has the molecular formula C27H23F3N4O4 and a molecular weight of 524.50 g/mol. Its IUPAC name is 2-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid
PubChem CID138600551
Molecular FormulaC27H23F3N4O4
Molecular Weight524.50 g/mol
Exact Mass524.17
IUPAC Name2-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid
SMILESCn1cc(-c2cc(NC(=O)NCc3ccc(CC(=O)O)cc3)ccc2-c2ccccc2OC(F)(F)F)cn1
InChIInChI=1S/C27H23F3N4O4/c1-34-16-19(15-32-34)23-13-20(10-11-21(23)22-4-2-3-5-24(22)38-27(28,29)30)33-26(37)31-14-18-8-6-17(7-9-18)12-25(35)36/h2-11,13,15-16H,12,14H2,1H3,(H,35,36)(H2,31,33,37)
InChIKeyRYWPREGEUNIJGJ-UHFFFAOYSA-N
XLogP5.60
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.50
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic 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

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
4-[4-[[4-Methoxy-3-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
CID 165368193
4-[1-(4-Carboxyphenyl)-4-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]pyrazol-3-yl]benzoic acid
CID 164889610
1-[(2-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 117076669
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-[[4-[2-[2-pyrazol-1-yl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic Acid
CID 11852850
2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-4-[2-(1-methylpyrazol-3-yl)ethyl]phenyl]methoxy]phenyl]acetic acid
CID 117824900
3-[[4-[(2S,3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-[4-(trifluoromethyl)pyrazol-1-yl]anilino]hexan-3-yl]benzoyl]amino]propanoic acid
CID 132245487
3-[[4-[(2R,3S)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-[4-(trifluoromethyl)pyrazol-1-yl]anilino]hexan-3-yl]benzoyl]amino]propanoic acid
CID 132245494
3-[[4-[(3S)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-[4-(trifluoromethyl)pyrazol-1-yl]anilino]hexan-3-yl]benzoyl]amino]propanoic acid
CID 132245537

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid (CID 138600551) is 2-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid is Cn1cc(-c2cc(NC(=O)NCc3ccc(CC(=O)O)cc3)ccc2-c2ccccc2OC(F)(F)F)cn1.
What is the InChIKey of 2-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid?
The InChIKey is RYWPREGEUNIJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O4/c1-34-16-19(15-32-34)23-13-20(10-11-21(23)22-4-2-3-5-24(22)38-27(28,29)30)33-26(37)31-14-18-8-6-17(7-9-18)12-25(35)36/h2-11,13,15-16H,12,14H2,1H3,(H,35,36)(H2,31,33,37).
What are the key properties of 2-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid?
2-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid has a molecular weight of 524.50 g/mol, XLogP of 5.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 138600551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).