1-[2-[1-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperidin-4-yl]ethyl]-6-chloroindole

C25H23ClF6N2O2 — CID 54082109

IUPAC1-[2-[1-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperidin-4-yl]ethyl]-6-chloroindole
SMILESFC(F)(F)C1(C(F)(F)F)COc2c(cccc2N2CCC(CCn3ccc4ccc(Cl)cc43)CC2)O1
InChIInChI=1S/C25H23ClF6N2O2/c26-18-5-4-17-9-13-34(20(17)14-18)12-8-16-6-10-33(11-7-16)19-2-1-3-21-22(19)35-15-23(36-21,24(27,28)29)25(30,31)32/h1-5,9,13-14,16H,6-8,10-12,15H2
InChIKeyMNVSQFYBIWWOBH-UHFFFAOYSA-N
MW532.91 g/mol
LogP7.24
Rot. Bonds4

About 1-[2-[1-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperidin-4-yl]ethyl]-6-chloroindole

1-[2-[1-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperidin-4-yl]ethyl]-6-chloroindole (PubChem CID 54082109) has the molecular formula C25H23ClF6N2O2 and a molecular weight of 532.91 g/mol. Its IUPAC name is 1-[2-[1-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperidin-4-yl]ethyl]-6-chloroindole.

Molecular Properties

Compound Name1-[2-[1-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperidin-4-yl]ethyl]-6-chloroindole
PubChem CID54082109
Molecular FormulaC25H23ClF6N2O2
Molecular Weight532.91 g/mol
Exact Mass532.14
IUPAC Name1-[2-[1-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperidin-4-yl]ethyl]-6-chloroindole
SMILESFC(F)(F)C1(C(F)(F)F)COc2c(cccc2N2CCC(CCn3ccc4ccc(Cl)cc43)CC2)O1
InChIInChI=1S/C25H23ClF6N2O2/c26-18-5-4-17-9-13-34(20(17)14-18)12-8-16-6-10-33(11-7-16)19-2-1-3-21-22(19)35-15-23(36-21,24(27,28)29)25(30,31)32/h1-5,9,13-14,16H,6-8,10-12,15H2
InChIKeyMNVSQFYBIWWOBH-UHFFFAOYSA-N
XLogP7.24
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.91
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperidin-4-yl]ethyl]-6-chloroindole?
The IUPAC name of 1-[2-[1-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperidin-4-yl]ethyl]-6-chloroindole (CID 54082109) is 1-[2-[1-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperidin-4-yl]ethyl]-6-chloroindole.
What is the SMILES notation for 1-[2-[1-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperidin-4-yl]ethyl]-6-chloroindole?
The canonical SMILES for 1-[2-[1-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperidin-4-yl]ethyl]-6-chloroindole is FC(F)(F)C1(C(F)(F)F)COc2c(cccc2N2CCC(CCn3ccc4ccc(Cl)cc43)CC2)O1.
What is the InChIKey of 1-[2-[1-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperidin-4-yl]ethyl]-6-chloroindole?
The InChIKey is MNVSQFYBIWWOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF6N2O2/c26-18-5-4-17-9-13-34(20(17)14-18)12-8-16-6-10-33(11-7-16)19-2-1-3-21-22(19)35-15-23(36-21,24(27,28)29)25(30,31)32/h1-5,9,13-14,16H,6-8,10-12,15H2.
What are the key properties of 1-[2-[1-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperidin-4-yl]ethyl]-6-chloroindole?
1-[2-[1-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperidin-4-yl]ethyl]-6-chloroindole has a molecular weight of 532.91 g/mol, XLogP of 7.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperidin-4-yl]ethyl]-6-chloroindole is sourced from PubChem (CID 54082109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).