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

C28H25F3N4O4 — CID 155664974

IUPACmethyl 2-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CNC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-c3cnn(C)c3)c2)cc1
InChIInChI=1S/C28H25F3N4O4/c1-35-17-20(16-33-35)24-14-21(11-12-22(24)23-5-3-4-6-25(23)39-28(29,30)31)34-27(37)32-15-19-9-7-18(8-10-19)13-26(36)38-2/h3-12,14,16-17H,13,15H2,1-2H3,(H2,32,34,37)
InChIKeyQZHZWNYGVMZTLP-UHFFFAOYSA-N
MW538.53 g/mol
LogP5.69
Rot. Bonds8

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

methyl 2-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetate (PubChem CID 155664974) has the molecular formula C28H25F3N4O4 and a molecular weight of 538.53 g/mol. Its IUPAC name is methyl 2-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetate
PubChem CID155664974
Molecular FormulaC28H25F3N4O4
Molecular Weight538.53 g/mol
Exact Mass538.18
IUPAC Namemethyl 2-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CNC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-c3cnn(C)c3)c2)cc1
InChIInChI=1S/C28H25F3N4O4/c1-35-17-20(16-33-35)24-14-21(11-12-22(24)23-5-3-4-6-25(23)39-28(29,30)31)34-27(37)32-15-19-9-7-18(8-10-19)13-26(36)38-2/h3-12,14,16-17H,13,15H2,1-2H3,(H2,32,34,37)
InChIKeyQZHZWNYGVMZTLP-UHFFFAOYSA-N
XLogP5.69
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.53
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetate 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-[4-[4-(4-Methoxyphenyl)pyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 5059313
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
2-methoxy-4-(1-methylpyrazol-4-yl)-N-[3-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 135143383
2-methoxy-4-(1-methylpyrazol-4-yl)-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 135143988
2-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 135144022

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetate (CID 155664974) is methyl 2-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetate is COC(=O)Cc1ccc(CNC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-c3cnn(C)c3)c2)cc1.
What is the InChIKey of methyl 2-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetate?
The InChIKey is QZHZWNYGVMZTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O4/c1-35-17-20(16-33-35)24-14-21(11-12-22(24)23-5-3-4-6-25(23)39-28(29,30)31)34-27(37)32-15-19-9-7-18(8-10-19)13-26(36)38-2/h3-12,14,16-17H,13,15H2,1-2H3,(H2,32,34,37).
What are the key properties of methyl 2-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetate?
methyl 2-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetate has a molecular weight of 538.53 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetate is sourced from PubChem (CID 155664974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).