trans-(1S,2S)-1-N-[3-ethenyl-5-(trifluoromethyl)pyrazin-2-yl]-2-N-[(2-methylpropan-2-yl)oxymethyl]cyclopentane-1,2-diamine

C17H25F3N4O — CID 126667550

IUPACtrans-(1S,2S)-1-N-[3-ethenyl-5-(trifluoromethyl)pyrazin-2-yl]-2-N-[(2-methylpropan-2-yl)oxymethyl]cyclopentane-1,2-diamine
SMILESC=Cc1nc(C(F)(F)F)cnc1N[C@H]1CCC[C@@H]1NCOC(C)(C)C
InChIInChI=1S/C17H25F3N4O/c1-5-11-15(21-9-14(23-11)17(18,19)20)24-13-8-6-7-12(13)22-10-25-16(2,3)4/h5,9,12-13,22H,1,6-8,10H2,2-4H3,(H,21,24)/t12-,13-/m0/s1
InChIKeyWZZJFRUXOMSNKF-STQMWFEESA-N
MW358.41 g/mol
LogP3.83
Rot. Bonds6

About trans-(1S,2S)-1-N-[3-ethenyl-5-(trifluoromethyl)pyrazin-2-yl]-2-N-[(2-methylpropan-2-yl)oxymethyl]cyclopentane-1,2-diamine

trans-(1S,2S)-1-N-[3-ethenyl-5-(trifluoromethyl)pyrazin-2-yl]-2-N-[(2-methylpropan-2-yl)oxymethyl]cyclopentane-1,2-diamine (PubChem CID 126667550) has the molecular formula C17H25F3N4O and a molecular weight of 358.41 g/mol. Its IUPAC name is trans-(1S,2S)-1-N-[3-ethenyl-5-(trifluoromethyl)pyrazin-2-yl]-2-N-[(2-methylpropan-2-yl)oxymethyl]cyclopentane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1S,2S)-1-N-[3-ethenyl-5-(trifluoromethyl)pyrazin-2-yl]-2-N-[(2-methylpropan-2-yl)oxymethyl]cyclopentane-1,2-diamine
PubChem CID126667550
Molecular FormulaC17H25F3N4O
Molecular Weight358.41 g/mol
Exact Mass358.20
IUPAC Nametrans-(1S,2S)-1-N-[3-ethenyl-5-(trifluoromethyl)pyrazin-2-yl]-2-N-[(2-methylpropan-2-yl)oxymethyl]cyclopentane-1,2-diamine
SMILESC=Cc1nc(C(F)(F)F)cnc1N[C@H]1CCC[C@@H]1NCOC(C)(C)C
InChIInChI=1S/C17H25F3N4O/c1-5-11-15(21-9-14(23-11)17(18,19)20)24-13-8-6-7-12(13)22-10-25-16(2,3)4/h5,9,12-13,22H,1,6-8,10H2,2-4H3,(H,21,24)/t12-,13-/m0/s1
InChIKeyWZZJFRUXOMSNKF-STQMWFEESA-N
XLogP3.83
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-N-[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]cyclopentane-1,2-diamine
CID 118326080
3-chloro-N-(2-methylcyclohexyl)-5-(trifluoromethyl)pyridin-2-amine
CID 43081784
2-[(2-methylcyclopentyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877316
N-cyclopentyl-3-cyclopropyl-5-(trifluoromethyl)pyrazin-2-amine
CID 155471527
N-[(2S)-2-[[3-methyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-3-pyrimidin-2-ylpyridine-2-carboxamide
CID 118326045
tert-butyl N-[(2S)-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]carbamate
CID 154946470
2-N-ethyl-5-fluoro-4-N-(2-methylcyclohexyl)pyrimidine-2,4-diamine
CID 80777660
3,5-dichloro-N-(2-methylcyclopentyl)pyridin-2-amine
CID 63281875
5-chloro-6-(ethylamino)-N-(2-methylcyclopentyl)pyridine-3-sulfonamide
CID 64600545
5-bromo-2-N-ethyl-4-N-(2-methylcyclohexyl)pyrimidine-2,4-diamine
CID 80777337
2-N-ethyl-4-N-(2-methylcyclopentyl)thieno[2,3-d]pyrimidine-2,4-diamine
CID 103327686
N-[(1S,2S)-2-[[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide
CID 118308153

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-1-N-[3-ethenyl-5-(trifluoromethyl)pyrazin-2-yl]-2-N-[(2-methylpropan-2-yl)oxymethyl]cyclopentane-1,2-diamine?
The IUPAC name of trans-(1S,2S)-1-N-[3-ethenyl-5-(trifluoromethyl)pyrazin-2-yl]-2-N-[(2-methylpropan-2-yl)oxymethyl]cyclopentane-1,2-diamine (CID 126667550) is trans-(1S,2S)-1-N-[3-ethenyl-5-(trifluoromethyl)pyrazin-2-yl]-2-N-[(2-methylpropan-2-yl)oxymethyl]cyclopentane-1,2-diamine.
What is the SMILES notation for trans-(1S,2S)-1-N-[3-ethenyl-5-(trifluoromethyl)pyrazin-2-yl]-2-N-[(2-methylpropan-2-yl)oxymethyl]cyclopentane-1,2-diamine?
The canonical SMILES for trans-(1S,2S)-1-N-[3-ethenyl-5-(trifluoromethyl)pyrazin-2-yl]-2-N-[(2-methylpropan-2-yl)oxymethyl]cyclopentane-1,2-diamine is C=Cc1nc(C(F)(F)F)cnc1N[C@H]1CCC[C@@H]1NCOC(C)(C)C.
What is the InChIKey of trans-(1S,2S)-1-N-[3-ethenyl-5-(trifluoromethyl)pyrazin-2-yl]-2-N-[(2-methylpropan-2-yl)oxymethyl]cyclopentane-1,2-diamine?
The InChIKey is WZZJFRUXOMSNKF-STQMWFEESA-N. The full InChI is InChI=1S/C17H25F3N4O/c1-5-11-15(21-9-14(23-11)17(18,19)20)24-13-8-6-7-12(13)22-10-25-16(2,3)4/h5,9,12-13,22H,1,6-8,10H2,2-4H3,(H,21,24)/t12-,13-/m0/s1.
What are the key properties of trans-(1S,2S)-1-N-[3-ethenyl-5-(trifluoromethyl)pyrazin-2-yl]-2-N-[(2-methylpropan-2-yl)oxymethyl]cyclopentane-1,2-diamine?
trans-(1S,2S)-1-N-[3-ethenyl-5-(trifluoromethyl)pyrazin-2-yl]-2-N-[(2-methylpropan-2-yl)oxymethyl]cyclopentane-1,2-diamine has a molecular weight of 358.41 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-N-[3-ethenyl-5-(trifluoromethyl)pyrazin-2-yl]-2-N-[(2-methylpropan-2-yl)oxymethyl]cyclopentane-1,2-diamine is sourced from PubChem (CID 126667550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).