2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]benzoic acid

C36H36F3N3O4 — CID 122634065

IUPAC2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]benzoic acid
SMILESCC(C)c1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1N1CCN(CCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C36H36F3N3O4/c1-24(2)30-22-32(40-34(43)26-11-13-29(14-12-26)46-28-9-4-3-5-10-28)31(35(44)45)23-33(30)42-19-17-41(18-20-42)16-15-25-7-6-8-27(21-25)36(37,38)39/h3-14,21-24H,15-20H2,1-2H3,(H,40,43)(H,44,45)
InChIKeyDPISKTKEEDJEDA-UHFFFAOYSA-N
MW631.70 g/mol
LogP7.94
Rot. Bonds10

About 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]benzoic acid

2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]benzoic acid (PubChem CID 122634065) has the molecular formula C36H36F3N3O4 and a molecular weight of 631.70 g/mol. Its IUPAC name is 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]benzoic acid
PubChem CID122634065
Molecular FormulaC36H36F3N3O4
Molecular Weight631.70 g/mol
Exact Mass631.27
IUPAC Name2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]benzoic acid
SMILESCC(C)c1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1N1CCN(CCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C36H36F3N3O4/c1-24(2)30-22-32(40-34(43)26-11-13-29(14-12-26)46-28-9-4-3-5-10-28)31(35(44)45)23-33(30)42-19-17-41(18-20-42)16-15-25-7-6-8-27(21-25)36(37,38)39/h3-14,21-24H,15-20H2,1-2H3,(H,40,43)(H,44,45)
InChIKeyDPISKTKEEDJEDA-UHFFFAOYSA-N
XLogP7.94
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.70
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenoxy]benzoic acid
CID 122634021
2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid
CID 122633918
N-[2-methyl-5-propan-2-yl-4-[3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenyl]-4-phenoxybenzamide
CID 145175045
2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[5-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]oxy]benzoic acid
CID 122634047
2-benzamido-4-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 67342854
4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid
CID 67357875
4-phenylmethoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2066084
2-(4-phenoxyanilino)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
CID 122641984
4-tert-butyl-N-[3-(2-piperidin-1-ylethyl)phenyl]benzamide
CID 174749205
4-ethoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1395997
N-(4-phenoxyphenyl)-4-[7-(trifluoromethyl)quinolin-4-yl]piperazine-1-carboxamide
CID 11283270
4-butan-2-yloxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 3795149

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]benzoic acid (CID 122634065) is 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]benzoic acid is CC(C)c1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1N1CCN(CCc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]benzoic acid?
The InChIKey is DPISKTKEEDJEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F3N3O4/c1-24(2)30-22-32(40-34(43)26-11-13-29(14-12-26)46-28-9-4-3-5-10-28)31(35(44)45)23-33(30)42-19-17-41(18-20-42)16-15-25-7-6-8-27(21-25)36(37,38)39/h3-14,21-24H,15-20H2,1-2H3,(H,40,43)(H,44,45).
What are the key properties of 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]benzoic acid?
2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]benzoic acid has a molecular weight of 631.70 g/mol, XLogP of 7.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 122634065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).