2-[(3S)-4-(3-methoxypropyl)-3-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylacetamide

C14H26F3N3O2 — CID 175626419

IUPAC2-[(3S)-4-(3-methoxypropyl)-3-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCOCCCN1CCN(CC(=O)NC(C)C)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H26F3N3O2/c1-11(2)18-13(21)10-19-6-7-20(5-4-8-22-3)12(9-19)14(15,16)17/h11-12H,4-10H2,1-3H3,(H,18,21)/t12-/m0/s1
InChIKeyDMLYNFWNRRGLHC-LBPRGKRZSA-N
MW325.38 g/mol
LogP1.10
Rot. Bonds7

About 2-[(3S)-4-(3-methoxypropyl)-3-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylacetamide

2-[(3S)-4-(3-methoxypropyl)-3-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 175626419) has the molecular formula C14H26F3N3O2 and a molecular weight of 325.38 g/mol. Its IUPAC name is 2-[(3S)-4-(3-methoxypropyl)-3-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(3S)-4-(3-methoxypropyl)-3-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylacetamide
PubChem CID175626419
Molecular FormulaC14H26F3N3O2
Molecular Weight325.38 g/mol
Exact Mass325.20
IUPAC Name2-[(3S)-4-(3-methoxypropyl)-3-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCOCCCN1CCN(CC(=O)NC(C)C)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H26F3N3O2/c1-11(2)18-13(21)10-19-6-7-20(5-4-8-22-3)12(9-19)14(15,16)17/h11-12H,4-10H2,1-3H3,(H,18,21)/t12-/m0/s1
InChIKeyDMLYNFWNRRGLHC-LBPRGKRZSA-N
XLogP1.10
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 51.10
H-Bond Donors ≤ 51
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 2-[(3S)-4-(3-methoxypropyl)-3-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(3S)-4-(3-methoxypropyl)-3-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylacetamide (CID 175626419) is 2-[(3S)-4-(3-methoxypropyl)-3-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(3S)-4-(3-methoxypropyl)-3-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(3S)-4-(3-methoxypropyl)-3-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylacetamide is COCCCN1CCN(CC(=O)NC(C)C)C[C@H]1C(F)(F)F.
What is the InChIKey of 2-[(3S)-4-(3-methoxypropyl)-3-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is DMLYNFWNRRGLHC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H26F3N3O2/c1-11(2)18-13(21)10-19-6-7-20(5-4-8-22-3)12(9-19)14(15,16)17/h11-12H,4-10H2,1-3H3,(H,18,21)/t12-/m0/s1.
What are the key properties of 2-[(3S)-4-(3-methoxypropyl)-3-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylacetamide?
2-[(3S)-4-(3-methoxypropyl)-3-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 325.38 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-(3-methoxypropyl)-3-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 175626419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).