2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-piperidin-3-ylethanone

C20H25ClF3N3O2 — CID 69153272

IUPAC2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-piperidin-3-ylethanone
SMILESO=C(C(c1ncc(C(F)(F)F)cc1Cl)C1CCCNC1)N1C2CCC1CC(O)C2
InChIInChI=1S/C20H25ClF3N3O2/c21-16-6-12(20(22,23)24)10-26-18(16)17(11-2-1-5-25-9-11)19(29)27-13-3-4-14(27)8-15(28)7-13/h6,10-11,13-15,17,25,28H,1-5,7-9H2
InChIKeyPSYPSPASGHOLIO-UHFFFAOYSA-N
MW431.89 g/mol
LogP3.35
Rot. Bonds3

About 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-piperidin-3-ylethanone

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-piperidin-3-ylethanone (PubChem CID 69153272) has the molecular formula C20H25ClF3N3O2 and a molecular weight of 431.89 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-piperidin-3-ylethanone.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-piperidin-3-ylethanone
PubChem CID69153272
Molecular FormulaC20H25ClF3N3O2
Molecular Weight431.89 g/mol
Exact Mass431.16
IUPAC Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-piperidin-3-ylethanone
SMILESO=C(C(c1ncc(C(F)(F)F)cc1Cl)C1CCCNC1)N1C2CCC1CC(O)C2
InChIInChI=1S/C20H25ClF3N3O2/c21-16-6-12(20(22,23)24)10-26-18(16)17(11-2-1-5-25-9-11)19(29)27-13-3-4-14(27)8-15(28)7-13/h6,10-11,13-15,17,25,28H,1-5,7-9H2
InChIKeyPSYPSPASGHOLIO-UHFFFAOYSA-N
XLogP3.35
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.89
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-piperidin-3-ylethanone?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-piperidin-3-ylethanone (CID 69153272) is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-piperidin-3-ylethanone.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-piperidin-3-ylethanone?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-piperidin-3-ylethanone is O=C(C(c1ncc(C(F)(F)F)cc1Cl)C1CCCNC1)N1C2CCC1CC(O)C2.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-piperidin-3-ylethanone?
The InChIKey is PSYPSPASGHOLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClF3N3O2/c21-16-6-12(20(22,23)24)10-26-18(16)17(11-2-1-5-25-9-11)19(29)27-13-3-4-14(27)8-15(28)7-13/h6,10-11,13-15,17,25,28H,1-5,7-9H2.
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-piperidin-3-ylethanone?
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-piperidin-3-ylethanone has a molecular weight of 431.89 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-piperidin-3-ylethanone is sourced from PubChem (CID 69153272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).