(1R)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(4-methylphenyl)-6-(trifluoromethyl)-4-pyridinyl]ethanol

C28H28F3N5O — CID 155055273

IUPAC(1R)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(4-methylphenyl)-6-(trifluoromethyl)-4-pyridinyl]ethanol
SMILESCc1ccc(-c2cc([C@@H](O)CNCCNC(c3ccccn3)c3ccccn3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C28H28F3N5O/c1-19-8-10-20(11-9-19)24-16-21(17-26(36-24)28(29,30)31)25(37)18-32-14-15-35-27(22-6-2-4-12-33-22)23-7-3-5-13-34-23/h2-13,16-17,25,27,32,35,37H,14-15,18H2,1H3/t25-/m0/s1
InChIKeySLWAHAQZRWDUSU-VWLOTQADSA-N
MW507.56 g/mol
LogP4.87
Rot. Bonds10

About (1R)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(4-methylphenyl)-6-(trifluoromethyl)-4-pyridinyl]ethanol

(1R)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(4-methylphenyl)-6-(trifluoromethyl)-4-pyridinyl]ethanol (PubChem CID 155055273) has the molecular formula C28H28F3N5O and a molecular weight of 507.56 g/mol. Its IUPAC name is (1R)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(4-methylphenyl)-6-(trifluoromethyl)-4-pyridinyl]ethanol.

Molecular Properties

Compound Name(1R)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(4-methylphenyl)-6-(trifluoromethyl)-4-pyridinyl]ethanol
PubChem CID155055273
Molecular FormulaC28H28F3N5O
Molecular Weight507.56 g/mol
Exact Mass507.22
IUPAC Name(1R)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(4-methylphenyl)-6-(trifluoromethyl)-4-pyridinyl]ethanol
SMILESCc1ccc(-c2cc([C@@H](O)CNCCNC(c3ccccn3)c3ccccn3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C28H28F3N5O/c1-19-8-10-20(11-9-19)24-16-21(17-26(36-24)28(29,30)31)25(37)18-32-14-15-35-27(22-6-2-4-12-33-22)23-7-3-5-13-34-23/h2-13,16-17,25,27,32,35,37H,14-15,18H2,1H3/t25-/m0/s1
InChIKeySLWAHAQZRWDUSU-VWLOTQADSA-N
XLogP4.87
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(4-methylphenyl)-6-(trifluoromethyl)-4-pyridinyl]ethanol?
The IUPAC name of (1R)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(4-methylphenyl)-6-(trifluoromethyl)-4-pyridinyl]ethanol (CID 155055273) is (1R)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(4-methylphenyl)-6-(trifluoromethyl)-4-pyridinyl]ethanol.
What is the SMILES notation for (1R)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(4-methylphenyl)-6-(trifluoromethyl)-4-pyridinyl]ethanol?
The canonical SMILES for (1R)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(4-methylphenyl)-6-(trifluoromethyl)-4-pyridinyl]ethanol is Cc1ccc(-c2cc([C@@H](O)CNCCNC(c3ccccn3)c3ccccn3)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of (1R)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(4-methylphenyl)-6-(trifluoromethyl)-4-pyridinyl]ethanol?
The InChIKey is SLWAHAQZRWDUSU-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28F3N5O/c1-19-8-10-20(11-9-19)24-16-21(17-26(36-24)28(29,30)31)25(37)18-32-14-15-35-27(22-6-2-4-12-33-22)23-7-3-5-13-34-23/h2-13,16-17,25,27,32,35,37H,14-15,18H2,1H3/t25-/m0/s1.
What are the key properties of (1R)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(4-methylphenyl)-6-(trifluoromethyl)-4-pyridinyl]ethanol?
(1R)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(4-methylphenyl)-6-(trifluoromethyl)-4-pyridinyl]ethanol has a molecular weight of 507.56 g/mol, XLogP of 4.87, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(4-methylphenyl)-6-(trifluoromethyl)-4-pyridinyl]ethanol is sourced from PubChem (CID 155055273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).