(4S)-4-amino-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal

C13H18F3N5O — CID 170160161

IUPAC(4S)-4-amino-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal
SMILESN[C@H](CCC=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C13H18F3N5O/c14-13(15,16)10-8-18-12(19-9-10)21-5-3-20(4-6-21)11(17)2-1-7-22/h7-9,11H,1-6,17H2/t11-/m0/s1
InChIKeyGMUAMHLGJQLSSX-NSHDSACASA-N
MW317.31 g/mol
LogP0.88
Rot. Bonds5

About (4S)-4-amino-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal

(4S)-4-amino-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal (PubChem CID 170160161) has the molecular formula C13H18F3N5O and a molecular weight of 317.31 g/mol. Its IUPAC name is (4S)-4-amino-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal.

Molecular Properties

Compound Name(4S)-4-amino-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal
PubChem CID170160161
Molecular FormulaC13H18F3N5O
Molecular Weight317.31 g/mol
Exact Mass317.15
IUPAC Name(4S)-4-amino-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal
SMILESN[C@H](CCC=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C13H18F3N5O/c14-13(15,16)10-8-18-12(19-9-10)21-5-3-20(4-6-21)11(17)2-1-7-22/h7-9,11H,1-6,17H2/t11-/m0/s1
InChIKeyGMUAMHLGJQLSSX-NSHDSACASA-N
XLogP0.88
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal?
The IUPAC name of (4S)-4-amino-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal (CID 170160161) is (4S)-4-amino-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal.
What is the SMILES notation for (4S)-4-amino-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal?
The canonical SMILES for (4S)-4-amino-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal is N[C@H](CCC=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of (4S)-4-amino-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal?
The InChIKey is GMUAMHLGJQLSSX-NSHDSACASA-N. The full InChI is InChI=1S/C13H18F3N5O/c14-13(15,16)10-8-18-12(19-9-10)21-5-3-20(4-6-21)11(17)2-1-7-22/h7-9,11H,1-6,17H2/t11-/m0/s1.
What are the key properties of (4S)-4-amino-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal?
(4S)-4-amino-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal has a molecular weight of 317.31 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal is sourced from PubChem (CID 170160161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).