3-[4-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methyl]piperazin-1-yl]cyclobutane-1-carboxylic acid

C28H30Cl2F3N3O2 — CID 172755238

IUPAC3-[4-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methyl]piperazin-1-yl]cyclobutane-1-carboxylic acid
SMILESCc1cc(C(F)(F)F)cc2c1cc(Cc1c(Cl)ccc(CN3CCN(C4CC(C(=O)O)C4)CC3)c1Cl)n2C
InChIInChI=1S/C28H30Cl2F3N3O2/c1-16-9-19(28(31,32)33)12-25-22(16)13-20(34(25)2)14-23-24(29)4-3-17(26(23)30)15-35-5-7-36(8-6-35)21-10-18(11-21)27(37)38/h3-4,9,12-13,18,21H,5-8,10-11,14-15H2,1-2H3,(H,37,38)
InChIKeyKXUXKCCFDVBFJA-UHFFFAOYSA-N
MW568.47 g/mol
LogP6.38
Rot. Bonds6

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

3-[4-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methyl]piperazin-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 172755238) has the molecular formula C28H30Cl2F3N3O2 and a molecular weight of 568.47 g/mol. Its IUPAC name is 3-[4-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methyl]piperazin-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methyl]piperazin-1-yl]cyclobutane-1-carboxylic acid
PubChem CID172755238
Molecular FormulaC28H30Cl2F3N3O2
Molecular Weight568.47 g/mol
Exact Mass567.17
IUPAC Name3-[4-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methyl]piperazin-1-yl]cyclobutane-1-carboxylic acid
SMILESCc1cc(C(F)(F)F)cc2c1cc(Cc1c(Cl)ccc(CN3CCN(C4CC(C(=O)O)C4)CC3)c1Cl)n2C
InChIInChI=1S/C28H30Cl2F3N3O2/c1-16-9-19(28(31,32)33)12-25-22(16)13-20(34(25)2)14-23-24(29)4-3-17(26(23)30)15-35-5-7-36(8-6-35)21-10-18(11-21)27(37)38/h3-4,9,12-13,18,21H,5-8,10-11,14-15H2,1-2H3,(H,37,38)
InChIKeyKXUXKCCFDVBFJA-UHFFFAOYSA-N
XLogP6.38
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.47
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methyl]piperazin-1-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[4-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methyl]piperazin-1-yl]cyclobutane-1-carboxylic acid (CID 172755238) is 3-[4-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methyl]piperazin-1-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[4-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methyl]piperazin-1-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[4-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methyl]piperazin-1-yl]cyclobutane-1-carboxylic acid is Cc1cc(C(F)(F)F)cc2c1cc(Cc1c(Cl)ccc(CN3CCN(C4CC(C(=O)O)C4)CC3)c1Cl)n2C.
What is the InChIKey of 3-[4-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methyl]piperazin-1-yl]cyclobutane-1-carboxylic acid?
The InChIKey is KXUXKCCFDVBFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2F3N3O2/c1-16-9-19(28(31,32)33)12-25-22(16)13-20(34(25)2)14-23-24(29)4-3-17(26(23)30)15-35-5-7-36(8-6-35)21-10-18(11-21)27(37)38/h3-4,9,12-13,18,21H,5-8,10-11,14-15H2,1-2H3,(H,37,38).
What are the key properties of 3-[4-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methyl]piperazin-1-yl]cyclobutane-1-carboxylic acid?
3-[4-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methyl]piperazin-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 568.47 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methyl]piperazin-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 172755238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).