(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-(trifluoromethylamino)propan-1-one

C14H25F3N4O — CID 21060519

IUPAC(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-(trifluoromethylamino)propan-1-one
SMILESC[C@H](NC(F)(F)F)C(=O)N1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C14H25F3N4O/c1-11(18-14(15,16)17)13(22)21-9-7-20(8-10-21)12-3-5-19(2)6-4-12/h11-12,18H,3-10H2,1-2H3/t11-/m0/s1
InChIKeyXVZVCXRHVDRQRS-NSHDSACASA-N
MW322.38 g/mol
LogP0.72
Rot. Bonds3

About (2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-(trifluoromethylamino)propan-1-one

(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-(trifluoromethylamino)propan-1-one (PubChem CID 21060519) has the molecular formula C14H25F3N4O and a molecular weight of 322.38 g/mol. Its IUPAC name is (2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-(trifluoromethylamino)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-(trifluoromethylamino)propan-1-one
PubChem CID21060519
Molecular FormulaC14H25F3N4O
Molecular Weight322.38 g/mol
Exact Mass322.20
IUPAC Name(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-(trifluoromethylamino)propan-1-one
SMILESC[C@H](NC(F)(F)F)C(=O)N1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C14H25F3N4O/c1-11(18-14(15,16)17)13(22)21-9-7-20(8-10-21)12-3-5-19(2)6-4-12/h11-12,18H,3-10H2,1-2H3/t11-/m0/s1
InChIKeyXVZVCXRHVDRQRS-NSHDSACASA-N
XLogP0.72
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-(trifluoromethylamino)propan-1-one?
The IUPAC name of (2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-(trifluoromethylamino)propan-1-one (CID 21060519) is (2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-(trifluoromethylamino)propan-1-one.
What is the SMILES notation for (2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-(trifluoromethylamino)propan-1-one?
The canonical SMILES for (2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-(trifluoromethylamino)propan-1-one is C[C@H](NC(F)(F)F)C(=O)N1CCN(C2CCN(C)CC2)CC1.
What is the InChIKey of (2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-(trifluoromethylamino)propan-1-one?
The InChIKey is XVZVCXRHVDRQRS-NSHDSACASA-N. The full InChI is InChI=1S/C14H25F3N4O/c1-11(18-14(15,16)17)13(22)21-9-7-20(8-10-21)12-3-5-19(2)6-4-12/h11-12,18H,3-10H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-(trifluoromethylamino)propan-1-one?
(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-(trifluoromethylamino)propan-1-one has a molecular weight of 322.38 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-(trifluoromethylamino)propan-1-one is sourced from PubChem (CID 21060519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).