3-[2-[4-(2,4,5-trifluoro-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyridine;hydrate;dihydrochloride

C19H23Cl2F3N2O — CID 173365189

IUPAC3-[2-[4-(2,4,5-trifluoro-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyridine;hydrate;dihydrochloride
SMILESCc1c(F)c(F)cc(C2=CCN(CCc3cccnc3)CC2)c1F.Cl.Cl.O
InChIInChI=1S/C19H19F3N2.2ClH.H2O/c1-13-18(21)16(11-17(20)19(13)22)15-5-9-24(10-6-15)8-4-14-3-2-7-23-12-14;;;/h2-3,5,7,11-12H,4,6,8-10H2,1H3;2*1H;1H2
InChIKeyKGRFZHXUKUIJAM-UHFFFAOYSA-N
MW423.31 g/mol
LogP4.16
Rot. Bonds4

About 3-[2-[4-(2,4,5-trifluoro-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyridine;hydrate;dihydrochloride

3-[2-[4-(2,4,5-trifluoro-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyridine;hydrate;dihydrochloride (PubChem CID 173365189) has the molecular formula C19H23Cl2F3N2O and a molecular weight of 423.31 g/mol. Its IUPAC name is 3-[2-[4-(2,4,5-trifluoro-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyridine;hydrate;dihydrochloride.

Molecular Properties

Compound Name3-[2-[4-(2,4,5-trifluoro-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyridine;hydrate;dihydrochloride
PubChem CID173365189
Molecular FormulaC19H23Cl2F3N2O
Molecular Weight423.31 g/mol
Exact Mass422.11
IUPAC Name3-[2-[4-(2,4,5-trifluoro-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyridine;hydrate;dihydrochloride
SMILESCc1c(F)c(F)cc(C2=CCN(CCc3cccnc3)CC2)c1F.Cl.Cl.O
InChIInChI=1S/C19H19F3N2.2ClH.H2O/c1-13-18(21)16(11-17(20)19(13)22)15-5-9-24(10-6-15)8-4-14-3-2-7-23-12-14;;;/h2-3,5,7,11-12H,4,6,8-10H2,1H3;2*1H;1H2
InChIKeyKGRFZHXUKUIJAM-UHFFFAOYSA-N
XLogP4.16
TPSA47.63 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2,4,5-trifluoro-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyridine;hydrate;dihydrochloride?
The IUPAC name of 3-[2-[4-(2,4,5-trifluoro-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyridine;hydrate;dihydrochloride (CID 173365189) is 3-[2-[4-(2,4,5-trifluoro-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyridine;hydrate;dihydrochloride.
What is the SMILES notation for 3-[2-[4-(2,4,5-trifluoro-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyridine;hydrate;dihydrochloride?
The canonical SMILES for 3-[2-[4-(2,4,5-trifluoro-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyridine;hydrate;dihydrochloride is Cc1c(F)c(F)cc(C2=CCN(CCc3cccnc3)CC2)c1F.Cl.Cl.O.
What is the InChIKey of 3-[2-[4-(2,4,5-trifluoro-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyridine;hydrate;dihydrochloride?
The InChIKey is KGRFZHXUKUIJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2.2ClH.H2O/c1-13-18(21)16(11-17(20)19(13)22)15-5-9-24(10-6-15)8-4-14-3-2-7-23-12-14;;;/h2-3,5,7,11-12H,4,6,8-10H2,1H3;2*1H;1H2.
What are the key properties of 3-[2-[4-(2,4,5-trifluoro-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyridine;hydrate;dihydrochloride?
3-[2-[4-(2,4,5-trifluoro-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyridine;hydrate;dihydrochloride has a molecular weight of 423.31 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2,4,5-trifluoro-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyridine;hydrate;dihydrochloride is sourced from PubChem (CID 173365189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).