(6-chloro-1H-indol-3-yl)-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

C21H18ClF3N2O2 — CID 59429659

IUPAC(6-chloro-1H-indol-3-yl)-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESO=C(c1c[nH]c2cc(Cl)ccc12)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H18ClF3N2O2/c22-15-4-5-16-17(12-26-18(16)11-15)19(28)27-8-6-20(29,7-9-27)13-2-1-3-14(10-13)21(23,24)25/h1-5,10-12,26,29H,6-9H2
InChIKeyZZJSMUZBPPNDEH-UHFFFAOYSA-N
MW422.83 g/mol
LogP4.96
Rot. Bonds2

About (6-chloro-1H-indol-3-yl)-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

(6-chloro-1H-indol-3-yl)-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 59429659) has the molecular formula C21H18ClF3N2O2 and a molecular weight of 422.83 g/mol. Its IUPAC name is (6-chloro-1H-indol-3-yl)-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-chloro-1H-indol-3-yl)-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
PubChem CID59429659
Molecular FormulaC21H18ClF3N2O2
Molecular Weight422.83 g/mol
Exact Mass422.10
IUPAC Name(6-chloro-1H-indol-3-yl)-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESO=C(c1c[nH]c2cc(Cl)ccc12)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H18ClF3N2O2/c22-15-4-5-16-17(12-26-18(16)11-15)19(28)27-8-6-20(29,7-9-27)13-2-1-3-14(10-13)21(23,24)25/h1-5,10-12,26,29H,6-9H2
InChIKeyZZJSMUZBPPNDEH-UHFFFAOYSA-N
XLogP4.96
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.83
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-1H-indol-3-yl)-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of (6-chloro-1H-indol-3-yl)-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 59429659) is (6-chloro-1H-indol-3-yl)-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for (6-chloro-1H-indol-3-yl)-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for (6-chloro-1H-indol-3-yl)-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is O=C(c1c[nH]c2cc(Cl)ccc12)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (6-chloro-1H-indol-3-yl)-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is ZZJSMUZBPPNDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O2/c22-15-4-5-16-17(12-26-18(16)11-15)19(28)27-8-6-20(29,7-9-27)13-2-1-3-14(10-13)21(23,24)25/h1-5,10-12,26,29H,6-9H2.
What are the key properties of (6-chloro-1H-indol-3-yl)-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
(6-chloro-1H-indol-3-yl)-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 422.83 g/mol, XLogP of 4.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-1H-indol-3-yl)-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 59429659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).