(1R,2S,4S)-N-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C20H26F3N3O2 — CID 146330153

IUPAC(1R,2S,4S)-N-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCCN1CCC(c2cccc(C(F)(F)F)n2)CC1)[C@H]1C[C@@H]2CC[C@H]1O2
InChIInChI=1S/C20H26F3N3O2/c21-20(22,23)18-3-1-2-16(25-18)13-6-9-26(10-7-13)11-8-24-19(27)15-12-14-4-5-17(15)28-14/h1-3,13-15,17H,4-12H2,(H,24,27)/t14-,15-,17+/m0/s1
InChIKeyLGQIOUYNFUYGTH-YQQAZPJKSA-N
MW397.44 g/mol
LogP2.96
Rot. Bonds5

About (1R,2S,4S)-N-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2S,4S)-N-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 146330153) has the molecular formula C20H26F3N3O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is (1R,2S,4S)-N-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4S)-N-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID146330153
Molecular FormulaC20H26F3N3O2
Molecular Weight397.44 g/mol
Exact Mass397.20
IUPAC Name(1R,2S,4S)-N-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCCN1CCC(c2cccc(C(F)(F)F)n2)CC1)[C@H]1C[C@@H]2CC[C@H]1O2
InChIInChI=1S/C20H26F3N3O2/c21-20(22,23)18-3-1-2-16(25-18)13-6-9-26(10-7-13)11-8-24-19(27)15-12-14-4-5-17(15)28-14/h1-3,13-15,17H,4-12H2,(H,24,27)/t14-,15-,17+/m0/s1
InChIKeyLGQIOUYNFUYGTH-YQQAZPJKSA-N
XLogP2.96
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-N-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,4S)-N-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 146330153) is (1R,2S,4S)-N-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,4S)-N-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,4S)-N-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C(NCCN1CCC(c2cccc(C(F)(F)F)n2)CC1)[C@H]1C[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1R,2S,4S)-N-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is LGQIOUYNFUYGTH-YQQAZPJKSA-N. The full InChI is InChI=1S/C20H26F3N3O2/c21-20(22,23)18-3-1-2-16(25-18)13-6-9-26(10-7-13)11-8-24-19(27)15-12-14-4-5-17(15)28-14/h1-3,13-15,17H,4-12H2,(H,24,27)/t14-,15-,17+/m0/s1.
What are the key properties of (1R,2S,4S)-N-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,4S)-N-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 397.44 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-N-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 146330153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).