6-[[(1S,2S)-2-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]methyl]-4-methylpyridin-2-amine

C22H26F4N2O2 — CID 159033825

IUPAC6-[[(1S,2S)-2-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]methyl]-4-methylpyridin-2-amine
SMILESCc1cc(N)nc(C[C@@H]2CCC[C@@H]2OCCCOc2cc(F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H26F4N2O2/c1-14-8-18(28-21(27)9-14)10-15-4-2-5-20(15)30-7-3-6-29-19-12-16(22(24,25)26)11-17(23)13-19/h8-9,11-13,15,20H,2-7,10H2,1H3,(H2,27,28)/t15-,20-/m0/s1
InChIKeyRPZQISSYKPIMFP-YWZLYKJASA-N
MW426.45 g/mol
LogP5.33
Rot. Bonds8

About 6-[[(1S,2S)-2-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]methyl]-4-methylpyridin-2-amine

6-[[(1S,2S)-2-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]methyl]-4-methylpyridin-2-amine (PubChem CID 159033825) has the molecular formula C22H26F4N2O2 and a molecular weight of 426.45 g/mol. Its IUPAC name is 6-[[(1S,2S)-2-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]methyl]-4-methylpyridin-2-amine.

Molecular Properties

Compound Name6-[[(1S,2S)-2-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]methyl]-4-methylpyridin-2-amine
PubChem CID159033825
Molecular FormulaC22H26F4N2O2
Molecular Weight426.45 g/mol
Exact Mass426.19
IUPAC Name6-[[(1S,2S)-2-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]methyl]-4-methylpyridin-2-amine
SMILESCc1cc(N)nc(C[C@@H]2CCC[C@@H]2OCCCOc2cc(F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H26F4N2O2/c1-14-8-18(28-21(27)9-14)10-15-4-2-5-20(15)30-7-3-6-29-19-12-16(22(24,25)26)11-17(23)13-19/h8-9,11-13,15,20H,2-7,10H2,1H3,(H2,27,28)/t15-,20-/m0/s1
InChIKeyRPZQISSYKPIMFP-YWZLYKJASA-N
XLogP5.33
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.45
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[[(1S,2S)-2-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]methyl]-4-methylpyridin-2-amine with MolForge

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Related Compounds

4-methyl-6-[[(1S,2S)-2-(4-pyridin-2-ylbutoxy)cyclopentyl]methyl]pyridin-2-amine
CID 158882212
1-(3-bromopropoxy)-3-fluoro-5-(trifluoromethyl)benzene
CID 162393577
6-[[(3R,4R)-4-[2-[[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;trihydrochloride
CID 54579459
O-[3-fluoro-5-(trifluoromethyl)phenyl]hydroxylamine
CID 162421856
3-pentoxy-5-(trifluoromethyl)aniline
CID 82995842
3-[2-[cyclopropyl(methyl)amino]ethoxy]-5-(trifluoromethyl)aniline
CID 102739743
6-(aminomethyl)-4-methylpyridin-2-amine
CID 45079728
1-fluoro-3-methyl-5-[2-(5-propoxypentoxy)cyclopentyl]benzene
CID 177146634
1-propoxy-3,5-bis(trifluoromethyl)benzene
CID 23395147
(2R)-2-amino-N-[2-[3-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-3-methylbutanamide
CID 118661024
N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine;hydrochloride
CID 44570846
6-hexoxy-4-(trifluoromethyl)pyridin-2-amine
CID 102719653

Frequently Asked Questions

What is the IUPAC name of 6-[[(1S,2S)-2-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]methyl]-4-methylpyridin-2-amine?
The IUPAC name of 6-[[(1S,2S)-2-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]methyl]-4-methylpyridin-2-amine (CID 159033825) is 6-[[(1S,2S)-2-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]methyl]-4-methylpyridin-2-amine.
What is the SMILES notation for 6-[[(1S,2S)-2-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]methyl]-4-methylpyridin-2-amine?
The canonical SMILES for 6-[[(1S,2S)-2-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]methyl]-4-methylpyridin-2-amine is Cc1cc(N)nc(C[C@@H]2CCC[C@@H]2OCCCOc2cc(F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 6-[[(1S,2S)-2-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]methyl]-4-methylpyridin-2-amine?
The InChIKey is RPZQISSYKPIMFP-YWZLYKJASA-N. The full InChI is InChI=1S/C22H26F4N2O2/c1-14-8-18(28-21(27)9-14)10-15-4-2-5-20(15)30-7-3-6-29-19-12-16(22(24,25)26)11-17(23)13-19/h8-9,11-13,15,20H,2-7,10H2,1H3,(H2,27,28)/t15-,20-/m0/s1.
What are the key properties of 6-[[(1S,2S)-2-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]methyl]-4-methylpyridin-2-amine?
6-[[(1S,2S)-2-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]methyl]-4-methylpyridin-2-amine has a molecular weight of 426.45 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S,2S)-2-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]methyl]-4-methylpyridin-2-amine is sourced from PubChem (CID 159033825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).