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

C29H27F3N4O4 — CID 138583971

IUPAC4-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid
SMILESCn1cc(-c2cc(NC(=O)NCc3ccc(CCCC(=O)O)cc3)ccc2-c2ccccc2OC(F)(F)F)cn1
InChIInChI=1S/C29H27F3N4O4/c1-36-18-21(17-34-36)25-15-22(13-14-23(25)24-6-2-3-7-26(24)40-29(30,31)32)35-28(39)33-16-20-11-9-19(10-12-20)5-4-8-27(37)38/h2-3,6-7,9-15,17-18H,4-5,8,16H2,1H3,(H,37,38)(H2,33,35,39)
InChIKeyNHOAYGDRFUOFKF-UHFFFAOYSA-N
MW552.55 g/mol
LogP6.38
Rot. Bonds10

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

4-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid (PubChem CID 138583971) has the molecular formula C29H27F3N4O4 and a molecular weight of 552.55 g/mol. Its IUPAC name is 4-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid
PubChem CID138583971
Molecular FormulaC29H27F3N4O4
Molecular Weight552.55 g/mol
Exact Mass552.20
IUPAC Name4-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid
SMILESCn1cc(-c2cc(NC(=O)NCc3ccc(CCCC(=O)O)cc3)ccc2-c2ccccc2OC(F)(F)F)cn1
InChIInChI=1S/C29H27F3N4O4/c1-36-18-21(17-34-36)25-15-22(13-14-23(25)24-6-2-3-7-26(24)40-29(30,31)32)35-28(39)33-16-20-11-9-19(10-12-20)5-4-8-27(37)38/h2-3,6-7,9-15,17-18H,4-5,8,16H2,1H3,(H,37,38)(H2,33,35,39)
InChIKeyNHOAYGDRFUOFKF-UHFFFAOYSA-N
XLogP6.38
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.55
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic 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
4-[4-[[4-Methoxy-3-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
CID 165368193
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]-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
1-[4-[[5-(Methylamino)-6-(1-methylpyrazol-4-yl)-2,3-dihydropyridin-4-yl]oxy]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 126592678
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
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 4-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid?
The IUPAC name of 4-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid (CID 138583971) is 4-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid is Cn1cc(-c2cc(NC(=O)NCc3ccc(CCCC(=O)O)cc3)ccc2-c2ccccc2OC(F)(F)F)cn1.
What is the InChIKey of 4-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid?
The InChIKey is NHOAYGDRFUOFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O4/c1-36-18-21(17-34-36)25-15-22(13-14-23(25)24-6-2-3-7-26(24)40-29(30,31)32)35-28(39)33-16-20-11-9-19(10-12-20)5-4-8-27(37)38/h2-3,6-7,9-15,17-18H,4-5,8,16H2,1H3,(H,37,38)(H2,33,35,39).
What are the key properties of 4-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid?
4-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid has a molecular weight of 552.55 g/mol, XLogP of 6.38, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid is sourced from PubChem (CID 138583971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).