4-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid

C30H30F3N3O4 — CID 67527709

IUPAC4-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1CNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C30H30F3N3O4/c1-19(2)25-17-35-36(26-6-4-5-7-28(26)40-30(31,32)33)27(25)18-39-24-13-12-23(20(3)14-24)16-34-15-21-8-10-22(11-9-21)29(37)38/h4-14,17,19,34H,15-16,18H2,1-3H3,(H,37,38)
InChIKeyOMZOSTBLDOVABY-UHFFFAOYSA-N
MW553.58 g/mol
LogP6.77
Rot. Bonds11

About 4-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid

4-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid (PubChem CID 67527709) has the molecular formula C30H30F3N3O4 and a molecular weight of 553.58 g/mol. Its IUPAC name is 4-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid
PubChem CID67527709
Molecular FormulaC30H30F3N3O4
Molecular Weight553.58 g/mol
Exact Mass553.22
IUPAC Name4-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1CNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C30H30F3N3O4/c1-19(2)25-17-35-36(26-6-4-5-7-28(26)40-30(31,32)33)27(25)18-39-24-13-12-23(20(3)14-24)16-34-15-21-8-10-22(11-9-21)29(37)38/h4-14,17,19,34H,15-16,18H2,1-3H3,(H,37,38)
InChIKeyOMZOSTBLDOVABY-UHFFFAOYSA-N
XLogP6.77
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.58
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[1-[4-[3-Methyl-4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]propanoic acid
CID 60151793
(E)-2-benzamido-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 6011673
4-[4-[(4-Phenoxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
CID 165416012
4-[4-[(4-Methoxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
CID 168287613
4-[1-(4-Carboxyphenyl)-4-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]pyrazol-3-yl]benzoic acid
CID 164889610
3-[2-methyl-4-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]phenyl]propanoic Acid
CID 9979406
3-[2-methyl-4-[(2R)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid
CID 10049218
3-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic Acid
CID 10343520
3-[2-methyl-4-[(2S)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid
CID 10411294
3-[2-Methyl-4-[[3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]propanoic acid
CID 10412006
4-[[4-[[2-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-3-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid
CID 24779937
4-[[N,2-dimethyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]anilino]methyl]benzoic acid
CID 24780220

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid (CID 67527709) is 4-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1CNCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid?
The InChIKey is OMZOSTBLDOVABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O4/c1-19(2)25-17-35-36(26-6-4-5-7-28(26)40-30(31,32)33)27(25)18-39-24-13-12-23(20(3)14-24)16-34-15-21-8-10-22(11-9-21)29(37)38/h4-14,17,19,34H,15-16,18H2,1-3H3,(H,37,38).
What are the key properties of 4-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid?
4-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid has a molecular weight of 553.58 g/mol, XLogP of 6.77, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 67527709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).