(5-chloro-1H-indol-2-yl)-[4-[4-(1,1-difluoroethyl)phenoxy]piperidin-1-yl]methanone

C22H21ClF2N2O2 — CID 122434985

IUPAC(5-chloro-1H-indol-2-yl)-[4-[4-(1,1-difluoroethyl)phenoxy]piperidin-1-yl]methanone
SMILESCC(F)(F)c1ccc(OC2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1
InChIInChI=1S/C22H21ClF2N2O2/c1-22(24,25)15-2-5-17(6-3-15)29-18-8-10-27(11-9-18)21(28)20-13-14-12-16(23)4-7-19(14)26-20/h2-7,12-13,18,26H,8-11H2,1H3
InChIKeyZLGKKJKHPBLNGB-UHFFFAOYSA-N
MW418.87 g/mol
LogP5.62
Rot. Bonds4

About (5-chloro-1H-indol-2-yl)-[4-[4-(1,1-difluoroethyl)phenoxy]piperidin-1-yl]methanone

(5-chloro-1H-indol-2-yl)-[4-[4-(1,1-difluoroethyl)phenoxy]piperidin-1-yl]methanone (PubChem CID 122434985) has the molecular formula C22H21ClF2N2O2 and a molecular weight of 418.87 g/mol. Its IUPAC name is (5-chloro-1H-indol-2-yl)-[4-[4-(1,1-difluoroethyl)phenoxy]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-1H-indol-2-yl)-[4-[4-(1,1-difluoroethyl)phenoxy]piperidin-1-yl]methanone
PubChem CID122434985
Molecular FormulaC22H21ClF2N2O2
Molecular Weight418.87 g/mol
Exact Mass418.13
IUPAC Name(5-chloro-1H-indol-2-yl)-[4-[4-(1,1-difluoroethyl)phenoxy]piperidin-1-yl]methanone
SMILESCC(F)(F)c1ccc(OC2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1
InChIInChI=1S/C22H21ClF2N2O2/c1-22(24,25)15-2-5-17(6-3-15)29-18-8-10-27(11-9-18)21(28)20-13-14-12-16(23)4-7-19(14)26-20/h2-7,12-13,18,26H,8-11H2,1H3
InChIKeyZLGKKJKHPBLNGB-UHFFFAOYSA-N
XLogP5.62
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.87
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1H-indol-2-yl)-[4-[4-(1,1-difluoroethyl)phenoxy]piperidin-1-yl]methanone?
The IUPAC name of (5-chloro-1H-indol-2-yl)-[4-[4-(1,1-difluoroethyl)phenoxy]piperidin-1-yl]methanone (CID 122434985) is (5-chloro-1H-indol-2-yl)-[4-[4-(1,1-difluoroethyl)phenoxy]piperidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-1H-indol-2-yl)-[4-[4-(1,1-difluoroethyl)phenoxy]piperidin-1-yl]methanone?
The canonical SMILES for (5-chloro-1H-indol-2-yl)-[4-[4-(1,1-difluoroethyl)phenoxy]piperidin-1-yl]methanone is CC(F)(F)c1ccc(OC2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1.
What is the InChIKey of (5-chloro-1H-indol-2-yl)-[4-[4-(1,1-difluoroethyl)phenoxy]piperidin-1-yl]methanone?
The InChIKey is ZLGKKJKHPBLNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N2O2/c1-22(24,25)15-2-5-17(6-3-15)29-18-8-10-27(11-9-18)21(28)20-13-14-12-16(23)4-7-19(14)26-20/h2-7,12-13,18,26H,8-11H2,1H3.
What are the key properties of (5-chloro-1H-indol-2-yl)-[4-[4-(1,1-difluoroethyl)phenoxy]piperidin-1-yl]methanone?
(5-chloro-1H-indol-2-yl)-[4-[4-(1,1-difluoroethyl)phenoxy]piperidin-1-yl]methanone has a molecular weight of 418.87 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1H-indol-2-yl)-[4-[4-(1,1-difluoroethyl)phenoxy]piperidin-1-yl]methanone is sourced from PubChem (CID 122434985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).