(3S)-3-amino-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal

C12H16F3N5O — CID 170160362

IUPAC(3S)-3-amino-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal
SMILESN[C@H](CC=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C12H16F3N5O/c13-12(14,15)9-7-17-11(18-8-9)20-4-2-19(3-5-20)10(16)1-6-21/h6-8,10H,1-5,16H2/t10-/m0/s1
InChIKeyBPQWFICLAVPQNP-JTQLQIEISA-N
MW303.29 g/mol
LogP0.49
Rot. Bonds4

About (3S)-3-amino-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal

(3S)-3-amino-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal (PubChem CID 170160362) has the molecular formula C12H16F3N5O and a molecular weight of 303.29 g/mol. Its IUPAC name is (3S)-3-amino-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal.

Molecular Properties

Compound Name(3S)-3-amino-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal
PubChem CID170160362
Molecular FormulaC12H16F3N5O
Molecular Weight303.29 g/mol
Exact Mass303.13
IUPAC Name(3S)-3-amino-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal
SMILESN[C@H](CC=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C12H16F3N5O/c13-12(14,15)9-7-17-11(18-8-9)20-4-2-19(3-5-20)10(16)1-6-21/h6-8,10H,1-5,16H2/t10-/m0/s1
InChIKeyBPQWFICLAVPQNP-JTQLQIEISA-N
XLogP0.49
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 50.49
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 (3S)-3-amino-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal?
The IUPAC name of (3S)-3-amino-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal (CID 170160362) is (3S)-3-amino-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal.
What is the SMILES notation for (3S)-3-amino-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal?
The canonical SMILES for (3S)-3-amino-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal is N[C@H](CC=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of (3S)-3-amino-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal?
The InChIKey is BPQWFICLAVPQNP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16F3N5O/c13-12(14,15)9-7-17-11(18-8-9)20-4-2-19(3-5-20)10(16)1-6-21/h6-8,10H,1-5,16H2/t10-/m0/s1.
What are the key properties of (3S)-3-amino-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal?
(3S)-3-amino-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal has a molecular weight of 303.29 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal is sourced from PubChem (CID 170160362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).