(1R,2S,4R)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C16H20F3N3O2 — CID 98847178

IUPAC(1R,2S,4R)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCCCNc1ccc(C(F)(F)F)cn1)[C@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C16H20F3N3O2/c17-16(18,19)10-2-5-14(22-9-10)20-6-1-7-21-15(23)12-8-11-3-4-13(12)24-11/h2,5,9,11-13H,1,3-4,6-8H2,(H,20,22)(H,21,23)/t11-,12+,13-/m1/s1
InChIKeyPEJGJUCKCUNMJI-FRRDWIJNSA-N
MW343.35 g/mol
LogP2.59
Rot. Bonds6

About (1R,2S,4R)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2S,4R)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 98847178) has the molecular formula C16H20F3N3O2 and a molecular weight of 343.35 g/mol. Its IUPAC name is (1R,2S,4R)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4R)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID98847178
Molecular FormulaC16H20F3N3O2
Molecular Weight343.35 g/mol
Exact Mass343.15
IUPAC Name(1R,2S,4R)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCCCNc1ccc(C(F)(F)F)cn1)[C@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C16H20F3N3O2/c17-16(18,19)10-2-5-14(22-9-10)20-6-1-7-21-15(23)12-8-11-3-4-13(12)24-11/h2,5,9,11-13H,1,3-4,6-8H2,(H,20,22)(H,21,23)/t11-,12+,13-/m1/s1
InChIKeyPEJGJUCKCUNMJI-FRRDWIJNSA-N
XLogP2.59
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,4R)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 98847178) is (1R,2S,4R)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,4R)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,4R)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C(NCCCNc1ccc(C(F)(F)F)cn1)[C@H]1C[C@H]2CC[C@H]1O2.
What is the InChIKey of (1R,2S,4R)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is PEJGJUCKCUNMJI-FRRDWIJNSA-N. The full InChI is InChI=1S/C16H20F3N3O2/c17-16(18,19)10-2-5-14(22-9-10)20-6-1-7-21-15(23)12-8-11-3-4-13(12)24-11/h2,5,9,11-13H,1,3-4,6-8H2,(H,20,22)(H,21,23)/t11-,12+,13-/m1/s1.
What are the key properties of (1R,2S,4R)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,4R)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 343.35 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 98847178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).