4-[1-[(3-methoxyphenyl)methyl]-2-(trifluoromethyl)indol-4-yl]piperazine-1-carboxylic acid

C22H22F3N3O3 — CID 155678177

IUPAC4-[1-[(3-methoxyphenyl)methyl]-2-(trifluoromethyl)indol-4-yl]piperazine-1-carboxylic acid
SMILESCOc1cccc(Cn2c(C(F)(F)F)cc3c(N4CCN(C(=O)O)CC4)cccc32)c1
InChIInChI=1S/C22H22F3N3O3/c1-31-16-5-2-4-15(12-16)14-28-19-7-3-6-18(17(19)13-20(28)22(23,24)25)26-8-10-27(11-9-26)21(29)30/h2-7,12-13H,8-11,14H2,1H3,(H,29,30)
InChIKeyNCCLDKQIIAAPMP-UHFFFAOYSA-N
MW433.43 g/mol
LogP4.52
Rot. Bonds4

About 4-[1-[(3-methoxyphenyl)methyl]-2-(trifluoromethyl)indol-4-yl]piperazine-1-carboxylic acid

4-[1-[(3-methoxyphenyl)methyl]-2-(trifluoromethyl)indol-4-yl]piperazine-1-carboxylic acid (PubChem CID 155678177) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is 4-[1-[(3-methoxyphenyl)methyl]-2-(trifluoromethyl)indol-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[(3-methoxyphenyl)methyl]-2-(trifluoromethyl)indol-4-yl]piperazine-1-carboxylic acid
PubChem CID155678177
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name4-[1-[(3-methoxyphenyl)methyl]-2-(trifluoromethyl)indol-4-yl]piperazine-1-carboxylic acid
SMILESCOc1cccc(Cn2c(C(F)(F)F)cc3c(N4CCN(C(=O)O)CC4)cccc32)c1
InChIInChI=1S/C22H22F3N3O3/c1-31-16-5-2-4-15(12-16)14-28-19-7-3-6-18(17(19)13-20(28)22(23,24)25)26-8-10-27(11-9-26)21(29)30/h2-7,12-13H,8-11,14H2,1H3,(H,29,30)
InChIKeyNCCLDKQIIAAPMP-UHFFFAOYSA-N
XLogP4.52
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)indole
CID 139430880
3-bromo-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 22310832
2-(3-methoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 9153668
4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
CID 68722428
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 171151325
4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
CID 67151233
2-(3-methoxyphenyl)-1-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]ethanone
CID 48868130
3-(3-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 34318339
[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 43920566
4-[2-[bis[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]piperazine-1-carboxylic acid
CID 175572183
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23906308
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-methoxyphenyl)methyl]-2-(trifluoromethyl)indol-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[1-[(3-methoxyphenyl)methyl]-2-(trifluoromethyl)indol-4-yl]piperazine-1-carboxylic acid (CID 155678177) is 4-[1-[(3-methoxyphenyl)methyl]-2-(trifluoromethyl)indol-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[1-[(3-methoxyphenyl)methyl]-2-(trifluoromethyl)indol-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[1-[(3-methoxyphenyl)methyl]-2-(trifluoromethyl)indol-4-yl]piperazine-1-carboxylic acid is COc1cccc(Cn2c(C(F)(F)F)cc3c(N4CCN(C(=O)O)CC4)cccc32)c1.
What is the InChIKey of 4-[1-[(3-methoxyphenyl)methyl]-2-(trifluoromethyl)indol-4-yl]piperazine-1-carboxylic acid?
The InChIKey is NCCLDKQIIAAPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-31-16-5-2-4-15(12-16)14-28-19-7-3-6-18(17(19)13-20(28)22(23,24)25)26-8-10-27(11-9-26)21(29)30/h2-7,12-13H,8-11,14H2,1H3,(H,29,30).
What are the key properties of 4-[1-[(3-methoxyphenyl)methyl]-2-(trifluoromethyl)indol-4-yl]piperazine-1-carboxylic acid?
4-[1-[(3-methoxyphenyl)methyl]-2-(trifluoromethyl)indol-4-yl]piperazine-1-carboxylic acid has a molecular weight of 433.43 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-methoxyphenyl)methyl]-2-(trifluoromethyl)indol-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 155678177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).