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

C27H23F3N4O4 — CID 138583936

IUPAC2-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid
SMILESCn1cc(-c2cccc(OC(F)(F)F)c2-c2ccc(NC(=O)NCc3ccc(CC(=O)O)cc3)cc2)cn1
InChIInChI=1S/C27H23F3N4O4/c1-34-16-20(15-32-34)22-3-2-4-23(38-27(28,29)30)25(22)19-9-11-21(12-10-19)33-26(37)31-14-18-7-5-17(6-8-18)13-24(35)36/h2-12,15-16H,13-14H2,1H3,(H,35,36)(H2,31,33,37)
InChIKeyMSNGRTAWPJEDPE-UHFFFAOYSA-N
MW524.50 g/mol
LogP5.60
Rot. Bonds8

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

2-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid (PubChem CID 138583936) has the molecular formula C27H23F3N4O4 and a molecular weight of 524.50 g/mol. Its IUPAC name is 2-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid
PubChem CID138583936
Molecular FormulaC27H23F3N4O4
Molecular Weight524.50 g/mol
Exact Mass524.17
IUPAC Name2-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid
SMILESCn1cc(-c2cccc(OC(F)(F)F)c2-c2ccc(NC(=O)NCc3ccc(CC(=O)O)cc3)cc2)cn1
InChIInChI=1S/C27H23F3N4O4/c1-34-16-20(15-32-34)22-3-2-4-23(38-27(28,29)30)25(22)19-9-11-21(12-10-19)33-26(37)31-14-18-7-5-17(6-8-18)13-24(35)36/h2-12,15-16H,13-14H2,1H3,(H,35,36)(H2,31,33,37)
InChIKeyMSNGRTAWPJEDPE-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-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic 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 1-22a
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-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 117077543
1-[(3-Methoxyphenyl)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 117077949
1-[(3-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 117077977
2-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 135144022
3-[4-[[[4-[2-(1-Methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid
CID 138583907
4-[4-[[[4-[2-(1-Methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid
CID 138583925
4-[4-[[[3-(1-Methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid
CID 138583971
1-[[4-(1-Hydroxy-3-oxopropan-2-yl)phenyl]methyl]-3-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]urea
CID 145420856

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid (CID 138583936) is 2-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid is Cn1cc(-c2cccc(OC(F)(F)F)c2-c2ccc(NC(=O)NCc3ccc(CC(=O)O)cc3)cc2)cn1.
What is the InChIKey of 2-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid?
The InChIKey is MSNGRTAWPJEDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O4/c1-34-16-20(15-32-34)22-3-2-4-23(38-27(28,29)30)25(22)19-9-11-21(12-10-19)33-26(37)31-14-18-7-5-17(6-8-18)13-24(35)36/h2-12,15-16H,13-14H2,1H3,(H,35,36)(H2,31,33,37).
What are the key properties of 2-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid?
2-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(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-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 138583936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).