1-[[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-hydroxymethyl]-3-hydroxypiperidine-4-carboxylic acid

C24H23Cl2F3N2O4 — CID 162613893

IUPAC1-[[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-hydroxymethyl]-3-hydroxypiperidine-4-carboxylic acid
SMILESCn1c(Cc2c(Cl)ccc(C(O)N3CCC(C(=O)O)C(O)C3)c2Cl)cc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C24H23Cl2F3N2O4/c1-30-14(8-12-2-3-13(9-19(12)30)24(27,28)29)10-17-18(25)5-4-16(21(17)26)22(33)31-7-6-15(23(34)35)20(32)11-31/h2-5,8-9,15,20,22,32-33H,6-7,10-11H2,1H3,(H,34,35)
InChIKeyGCIOFGOZSDHZJS-UHFFFAOYSA-N
MW531.36 g/mol
LogP4.85
Rot. Bonds5

About 1-[[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-hydroxymethyl]-3-hydroxypiperidine-4-carboxylic acid

1-[[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-hydroxymethyl]-3-hydroxypiperidine-4-carboxylic acid (PubChem CID 162613893) has the molecular formula C24H23Cl2F3N2O4 and a molecular weight of 531.36 g/mol. Its IUPAC name is 1-[[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-hydroxymethyl]-3-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-hydroxymethyl]-3-hydroxypiperidine-4-carboxylic acid
PubChem CID162613893
Molecular FormulaC24H23Cl2F3N2O4
Molecular Weight531.36 g/mol
Exact Mass530.10
IUPAC Name1-[[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-hydroxymethyl]-3-hydroxypiperidine-4-carboxylic acid
SMILESCn1c(Cc2c(Cl)ccc(C(O)N3CCC(C(=O)O)C(O)C3)c2Cl)cc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C24H23Cl2F3N2O4/c1-30-14(8-12-2-3-13(9-19(12)30)24(27,28)29)10-17-18(25)5-4-16(21(17)26)22(33)31-7-6-15(23(34)35)20(32)11-31/h2-5,8-9,15,20,22,32-33H,6-7,10-11H2,1H3,(H,34,35)
InChIKeyGCIOFGOZSDHZJS-UHFFFAOYSA-N
XLogP4.85
TPSA85.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.36
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-hydroxymethyl]-3-hydroxypiperidine-4-carboxylic acid?
The IUPAC name of 1-[[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-hydroxymethyl]-3-hydroxypiperidine-4-carboxylic acid (CID 162613893) is 1-[[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-hydroxymethyl]-3-hydroxypiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-hydroxymethyl]-3-hydroxypiperidine-4-carboxylic acid?
The canonical SMILES for 1-[[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-hydroxymethyl]-3-hydroxypiperidine-4-carboxylic acid is Cn1c(Cc2c(Cl)ccc(C(O)N3CCC(C(=O)O)C(O)C3)c2Cl)cc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 1-[[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-hydroxymethyl]-3-hydroxypiperidine-4-carboxylic acid?
The InChIKey is GCIOFGOZSDHZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2F3N2O4/c1-30-14(8-12-2-3-13(9-19(12)30)24(27,28)29)10-17-18(25)5-4-16(21(17)26)22(33)31-7-6-15(23(34)35)20(32)11-31/h2-5,8-9,15,20,22,32-33H,6-7,10-11H2,1H3,(H,34,35).
What are the key properties of 1-[[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-hydroxymethyl]-3-hydroxypiperidine-4-carboxylic acid?
1-[[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-hydroxymethyl]-3-hydroxypiperidine-4-carboxylic acid has a molecular weight of 531.36 g/mol, XLogP of 4.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,4-dichloro-3-[[1-methyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-hydroxymethyl]-3-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 162613893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).