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

C28H25F3N4O4 — CID 155664979

IUPACmethyl 2-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CNC(=O)Nc2ccc(-c3c(OC(F)(F)F)cccc3-c3cnn(C)c3)cc2)cc1
InChIInChI=1S/C28H25F3N4O4/c1-35-17-21(16-33-35)23-4-3-5-24(39-28(29,30)31)26(23)20-10-12-22(13-11-20)34-27(37)32-15-19-8-6-18(7-9-19)14-25(36)38-2/h3-13,16-17H,14-15H2,1-2H3,(H2,32,34,37)
InChIKeyACPFJUNEASGHEC-UHFFFAOYSA-N
MW538.53 g/mol
LogP5.69
Rot. Bonds8

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

methyl 2-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetate (PubChem CID 155664979) has the molecular formula C28H25F3N4O4 and a molecular weight of 538.53 g/mol. Its IUPAC name is methyl 2-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetate
PubChem CID155664979
Molecular FormulaC28H25F3N4O4
Molecular Weight538.53 g/mol
Exact Mass538.18
IUPAC Namemethyl 2-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CNC(=O)Nc2ccc(-c3c(OC(F)(F)F)cccc3-c3cnn(C)c3)cc2)cc1
InChIInChI=1S/C28H25F3N4O4/c1-35-17-21(16-33-35)23-4-3-5-24(39-28(29,30)31)26(23)20-10-12-22(13-11-20)34-27(37)32-15-19-8-6-18(7-9-19)14-25(36)38-2/h3-13,16-17H,14-15H2,1-2H3,(H2,32,34,37)
InChIKeyACPFJUNEASGHEC-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-[[[4-[2-(1-methylpyrazol-4-yl)-6-(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
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-(difluoromethoxy)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl (2S)-2-amino-3-[2-methyl-4-(1-methylpyrazol-3-yl)phenyl]propanoate
CID 129053620
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)benzoyl]amino]phenyl]benzamide
CID 135143389
2-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]benzamide
CID 135143691

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetate (CID 155664979) is methyl 2-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetate is COC(=O)Cc1ccc(CNC(=O)Nc2ccc(-c3c(OC(F)(F)F)cccc3-c3cnn(C)c3)cc2)cc1.
What is the InChIKey of methyl 2-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetate?
The InChIKey is ACPFJUNEASGHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O4/c1-35-17-21(16-33-35)23-4-3-5-24(39-28(29,30)31)26(23)20-10-12-22(13-11-20)34-27(37)32-15-19-8-6-18(7-9-19)14-25(36)38-2/h3-13,16-17H,14-15H2,1-2H3,(H2,32,34,37).
What are the key properties of methyl 2-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetate?
methyl 2-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(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-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetate is sourced from PubChem (CID 155664979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).