(3S,4S)-4-(azetidin-1-yl)piperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C13H19F6N3O5 — CID 126970170

IUPAC(3S,4S)-4-(azetidin-1-yl)piperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESNC(=O)[C@H]1CNCC[C@@H]1N1CCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C9H17N3O.2C2HF3O2/c10-9(13)7-6-11-3-2-8(7)12-4-1-5-12;2*3-2(4,5)1(6)7/h7-8,11H,1-6H2,(H2,10,13);2*(H,6,7)/t7-,8-;;/m0../s1
InChIKeyASEUCBBNQDNTIY-FOMWZSOGSA-N
MW411.30 g/mol
LogP0.42
Rot. Bonds2

About (3S,4S)-4-(azetidin-1-yl)piperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

(3S,4S)-4-(azetidin-1-yl)piperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 126970170) has the molecular formula C13H19F6N3O5 and a molecular weight of 411.30 g/mol. Its IUPAC name is (3S,4S)-4-(azetidin-1-yl)piperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3S,4S)-4-(azetidin-1-yl)piperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID126970170
Molecular FormulaC13H19F6N3O5
Molecular Weight411.30 g/mol
Exact Mass411.12
IUPAC Name(3S,4S)-4-(azetidin-1-yl)piperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESNC(=O)[C@H]1CNCC[C@@H]1N1CCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C9H17N3O.2C2HF3O2/c10-9(13)7-6-11-3-2-8(7)12-4-1-5-12;2*3-2(4,5)1(6)7/h7-8,11H,1-6H2,(H2,10,13);2*(H,6,7)/t7-,8-;;/m0../s1
InChIKeyASEUCBBNQDNTIY-FOMWZSOGSA-N
XLogP0.42
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(azetidin-1-yl)piperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3S,4S)-4-(azetidin-1-yl)piperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 126970170) is (3S,4S)-4-(azetidin-1-yl)piperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3S,4S)-4-(azetidin-1-yl)piperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3S,4S)-4-(azetidin-1-yl)piperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is NC(=O)[C@H]1CNCC[C@@H]1N1CCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,4S)-4-(azetidin-1-yl)piperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ASEUCBBNQDNTIY-FOMWZSOGSA-N. The full InChI is InChI=1S/C9H17N3O.2C2HF3O2/c10-9(13)7-6-11-3-2-8(7)12-4-1-5-12;2*3-2(4,5)1(6)7/h7-8,11H,1-6H2,(H2,10,13);2*(H,6,7)/t7-,8-;;/m0../s1.
What are the key properties of (3S,4S)-4-(azetidin-1-yl)piperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
(3S,4S)-4-(azetidin-1-yl)piperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 411.30 g/mol, XLogP of 0.42, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(azetidin-1-yl)piperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 126970170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).