(5,6-dimethyl-2-pyridinyl)-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]methanone

C14H17F3N2O2 — CID 164638491

IUPAC(5,6-dimethyl-2-pyridinyl)-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@](O)(C(F)(F)F)C2)nc1C
InChIInChI=1S/C14H17F3N2O2/c1-9-4-5-11(18-10(9)2)12(20)19-7-3-6-13(21,8-19)14(15,16)17/h4-5,21H,3,6-8H2,1-2H3/t13-/m0/s1
InChIKeyMBQMMHBKHSNRLB-ZDUSSCGKSA-N
MW302.30 g/mol
LogP2.23
Rot. Bonds1

About (5,6-dimethyl-2-pyridinyl)-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]methanone

(5,6-dimethyl-2-pyridinyl)-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 164638491) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is (5,6-dimethyl-2-pyridinyl)-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5,6-dimethyl-2-pyridinyl)-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID164638491
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name(5,6-dimethyl-2-pyridinyl)-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@](O)(C(F)(F)F)C2)nc1C
InChIInChI=1S/C14H17F3N2O2/c1-9-4-5-11(18-10(9)2)12(20)19-7-3-6-13(21,8-19)14(15,16)17/h4-5,21H,3,6-8H2,1-2H3/t13-/m0/s1
InChIKeyMBQMMHBKHSNRLB-ZDUSSCGKSA-N
XLogP2.23
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-2-pyridinyl)-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of (5,6-dimethyl-2-pyridinyl)-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]methanone (CID 164638491) is (5,6-dimethyl-2-pyridinyl)-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (5,6-dimethyl-2-pyridinyl)-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for (5,6-dimethyl-2-pyridinyl)-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC[C@@](O)(C(F)(F)F)C2)nc1C.
What is the InChIKey of (5,6-dimethyl-2-pyridinyl)-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is MBQMMHBKHSNRLB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-9-4-5-11(18-10(9)2)12(20)19-7-3-6-13(21,8-19)14(15,16)17/h4-5,21H,3,6-8H2,1-2H3/t13-/m0/s1.
What are the key properties of (5,6-dimethyl-2-pyridinyl)-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]methanone?
(5,6-dimethyl-2-pyridinyl)-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 302.30 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-2-pyridinyl)-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 164638491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).