(2S)-2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetaldehyde

C15H20F3N5O — CID 170160280

IUPAC(2S)-2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetaldehyde
SMILESNCC1([C@@H](C=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)CC1
InChIInChI=1S/C15H20F3N5O/c16-15(17,18)11-7-20-13(21-8-11)23-5-3-22(4-6-23)12(9-24)14(10-19)1-2-14/h7-9,12H,1-6,10,19H2/t12-/m1/s1
InChIKeySQWLWVUZDZRYRJ-GFCCVEGCSA-N
MW343.35 g/mol
LogP0.92
Rot. Bonds5

About (2S)-2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetaldehyde

(2S)-2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetaldehyde (PubChem CID 170160280) has the molecular formula C15H20F3N5O and a molecular weight of 343.35 g/mol. Its IUPAC name is (2S)-2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name(2S)-2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetaldehyde
PubChem CID170160280
Molecular FormulaC15H20F3N5O
Molecular Weight343.35 g/mol
Exact Mass343.16
IUPAC Name(2S)-2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetaldehyde
SMILESNCC1([C@@H](C=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)CC1
InChIInChI=1S/C15H20F3N5O/c16-15(17,18)11-7-20-13(21-8-11)23-5-3-22(4-6-23)12(9-24)14(10-19)1-2-14/h7-9,12H,1-6,10,19H2/t12-/m1/s1
InChIKeySQWLWVUZDZRYRJ-GFCCVEGCSA-N
XLogP0.92
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-Aminopyrimidin-5-yl)methyl]-4-fluoropiperidine-4-carbaldehyde
CID 142820956
1-[5-(Trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbaldehyde
CID 167472027
2-[4-[5-(Trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetaldehyde
CID 168150344
4-[4-[5-(Trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal
CID 168994512
2-[1-(Aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethenone
CID 170159839
(3S)-3-pyrrolidin-2-yl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal
CID 170160020
(4S)-4-amino-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal
CID 170160161
(2S)-2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetaldehyde;2,2,2-trifluoroacetic acid
CID 170160279
(3S)-3-amino-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal
CID 170160362
(4S)-4-(propylamino)-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal
CID 170160692
(4S)-4-(ethylamino)-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal
CID 170161038
2-[1-(Aminomethyl)cyclopropyl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 171778990

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetaldehyde?
The IUPAC name of (2S)-2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetaldehyde (CID 170160280) is (2S)-2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetaldehyde.
What is the SMILES notation for (2S)-2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetaldehyde?
The canonical SMILES for (2S)-2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetaldehyde is NCC1([C@@H](C=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)CC1.
What is the InChIKey of (2S)-2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetaldehyde?
The InChIKey is SQWLWVUZDZRYRJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20F3N5O/c16-15(17,18)11-7-20-13(21-8-11)23-5-3-22(4-6-23)12(9-24)14(10-19)1-2-14/h7-9,12H,1-6,10,19H2/t12-/m1/s1.
What are the key properties of (2S)-2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetaldehyde?
(2S)-2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetaldehyde has a molecular weight of 343.35 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 170160280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).