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

C30H28F3N3O4 — CID 67528260

IUPAC4-[[[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid
SMILESCc1cc(OCc2c(C3CC3)cnn2-c2ccccc2OC(F)(F)F)ccc1CNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C30H28F3N3O4/c1-19-14-24(13-12-23(19)16-34-15-20-6-8-22(9-7-20)29(37)38)39-18-27-25(21-10-11-21)17-35-36(27)26-4-2-3-5-28(26)40-30(31,32)33/h2-9,12-14,17,21,34H,10-11,15-16,18H2,1H3,(H,37,38)
InChIKeyLFEALIJVUKXCSU-UHFFFAOYSA-N
MW551.57 g/mol
LogP6.52
Rot. Bonds11

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

4-[[[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid (PubChem CID 67528260) has the molecular formula C30H28F3N3O4 and a molecular weight of 551.57 g/mol. Its IUPAC name is 4-[[[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid
PubChem CID67528260
Molecular FormulaC30H28F3N3O4
Molecular Weight551.57 g/mol
Exact Mass551.20
IUPAC Name4-[[[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid
SMILESCc1cc(OCc2c(C3CC3)cnn2-c2ccccc2OC(F)(F)F)ccc1CNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C30H28F3N3O4/c1-19-14-24(13-12-23(19)16-34-15-20-6-8-22(9-7-20)29(37)38)39-18-27-25(21-10-11-21)17-35-36(27)26-4-2-3-5-28(26)40-30(31,32)33/h2-9,12-14,17,21,34H,10-11,15-16,18H2,1H3,(H,37,38)
InChIKeyLFEALIJVUKXCSU-UHFFFAOYSA-N
XLogP6.52
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.57
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid with MolForge

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Related Compounds

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
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-[[N,2-dimethyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]anilino]methyl]benzoic acid
CID 24780220
3-[[N,2-dimethyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]anilino]methyl]benzoic acid
CID 24780223
4-[[Methyl-[2-methyl-6-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]pyridin-3-yl]amino]methyl]benzoic acid
CID 24780224
3-[({6-[4-Isopropyl-2-(2-trifluoromethoxy-phenyl)-2H-pyrazol-3-ylmethoxy]-2-methyl-pyridin-3-yl}-methyl-amino)-methyl]-benzoic Acid
CID 24780369
4-[[Methyl-[2-methyl-6-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]pyridin-3-yl]amino]methyl]-2-pentylbenzoic acid
CID 24780371
2-Methyl-4-[[methyl-[2-methyl-6-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]pyridin-3-yl]amino]methyl]benzoic acid
CID 24780372

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid (CID 67528260) is 4-[[[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid is Cc1cc(OCc2c(C3CC3)cnn2-c2ccccc2OC(F)(F)F)ccc1CNCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid?
The InChIKey is LFEALIJVUKXCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O4/c1-19-14-24(13-12-23(19)16-34-15-20-6-8-22(9-7-20)29(37)38)39-18-27-25(21-10-11-21)17-35-36(27)26-4-2-3-5-28(26)40-30(31,32)33/h2-9,12-14,17,21,34H,10-11,15-16,18H2,1H3,(H,37,38).
What are the key properties of 4-[[[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid?
4-[[[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid has a molecular weight of 551.57 g/mol, XLogP of 6.52, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 67528260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).