(3S)-N-[(1R)-1-pyrazin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine

C17H19F3N4 — CID 97232131

IUPAC(3S)-N-[(1R)-1-pyrazin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESC[C@@H](N[C@H]1CCN(c2ccc(C(F)(F)F)cc2)C1)c1cnccn1
InChIInChI=1S/C17H19F3N4/c1-12(16-10-21-7-8-22-16)23-14-6-9-24(11-14)15-4-2-13(3-5-15)17(18,19)20/h2-5,7-8,10,12,14,23H,6,9,11H2,1H3/t12-,14+/m1/s1
InChIKeyKNNJMFUADCRUNG-OCCSQVGLSA-N
MW336.36 g/mol
LogP3.42
Rot. Bonds4

About (3S)-N-[(1R)-1-pyrazin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine

(3S)-N-[(1R)-1-pyrazin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine (PubChem CID 97232131) has the molecular formula C17H19F3N4 and a molecular weight of 336.36 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-pyrazin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-pyrazin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
PubChem CID97232131
Molecular FormulaC17H19F3N4
Molecular Weight336.36 g/mol
Exact Mass336.16
IUPAC Name(3S)-N-[(1R)-1-pyrazin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESC[C@@H](N[C@H]1CCN(c2ccc(C(F)(F)F)cc2)C1)c1cnccn1
InChIInChI=1S/C17H19F3N4/c1-12(16-10-21-7-8-22-16)23-14-6-9-24(11-14)15-4-2-13(3-5-15)17(18,19)20/h2-5,7-8,10,12,14,23H,6,9,11H2,1H3/t12-,14+/m1/s1
InChIKeyKNNJMFUADCRUNG-OCCSQVGLSA-N
XLogP3.42
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[(1R)-1-pyrazin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine with MolForge

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Related Compounds

(3S)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 97232134
2-[4-(trifluoromethyl)phenyl]-N-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]propanamide
CID 146302542
1-pyridin-4-yl-N-(1-pyridin-2-ylethyl)piperidin-4-amine
CID 43343781
1-phenyl-N-[(1R)-1-pyridin-2-ylethyl]piperidin-4-amine
CID 106820380
2-methyl-N-[1-[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide
CID 56665469
(2S)-2-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanamide
CID 97337783
N-[(3R)-1-(6-methyl-3-pyridinyl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]propanamide
CID 165043198
cyclopropyl-[4-[[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone;hydrochloride
CID 56672798
1-[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 56669299
1-(benzenesulfonyl)-N-[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 56676016
tert-butyl 4-[[(1S)-1-pyrazin-2-ylethyl]amino]piperidine-1-carboxylate
CID 97175693
(3S)-N-(1-pyrazin-2-ylethyl)pyrrolidin-3-amine
CID 71637669

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-pyrazin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-N-[(1R)-1-pyrazin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine (CID 97232131) is (3S)-N-[(1R)-1-pyrazin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-[(1R)-1-pyrazin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-[(1R)-1-pyrazin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine is C[C@@H](N[C@H]1CCN(c2ccc(C(F)(F)F)cc2)C1)c1cnccn1.
What is the InChIKey of (3S)-N-[(1R)-1-pyrazin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The InChIKey is KNNJMFUADCRUNG-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H19F3N4/c1-12(16-10-21-7-8-22-16)23-14-6-9-24(11-14)15-4-2-13(3-5-15)17(18,19)20/h2-5,7-8,10,12,14,23H,6,9,11H2,1H3/t12-,14+/m1/s1.
What are the key properties of (3S)-N-[(1R)-1-pyrazin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
(3S)-N-[(1R)-1-pyrazin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine has a molecular weight of 336.36 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-pyrazin-2-ylethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 97232131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).