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

C17H21F6N5O3 — CID 170160279

IUPAC(2S)-2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetaldehyde;2,2,2-trifluoroacetic acid
SMILESNCC1([C@@H](C=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20F3N5O.C2HF3O2/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;3-2(4,5)1(6)7/h7-9,12H,1-6,10,19H2;(H,6,7)/t12-;/m1./s1
InChIKeyXEYUOQMRNFNHNZ-UTONKHPSSA-N
MW457.38 g/mol
LogP1.56
Rot. Bonds5

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

(2S)-2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetaldehyde;2,2,2-trifluoroacetic acid (PubChem CID 170160279) has the molecular formula C17H21F6N5O3 and a molecular weight of 457.38 g/mol. Its IUPAC name is (2S)-2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetaldehyde;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetaldehyde;2,2,2-trifluoroacetic acid
PubChem CID170160279
Molecular FormulaC17H21F6N5O3
Molecular Weight457.38 g/mol
Exact Mass457.15
IUPAC Name(2S)-2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetaldehyde;2,2,2-trifluoroacetic acid
SMILESNCC1([C@@H](C=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20F3N5O.C2HF3O2/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;3-2(4,5)1(6)7/h7-9,12H,1-6,10,19H2;(H,6,7)/t12-;/m1./s1
InChIKeyXEYUOQMRNFNHNZ-UTONKHPSSA-N
XLogP1.56
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetaldehyde;2,2,2-trifluoroacetic acid (CID 170160279) is (2S)-2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetaldehyde;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetaldehyde;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetaldehyde;2,2,2-trifluoroacetic acid is NCC1([C@@H](C=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetaldehyde;2,2,2-trifluoroacetic acid?
The InChIKey is XEYUOQMRNFNHNZ-UTONKHPSSA-N. The full InChI is InChI=1S/C15H20F3N5O.C2HF3O2/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;3-2(4,5)1(6)7/h7-9,12H,1-6,10,19H2;(H,6,7)/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;2,2,2-trifluoroacetic acid?
(2S)-2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetaldehyde;2,2,2-trifluoroacetic acid has a molecular weight of 457.38 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170160279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).