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

C28H25F6N5O — CID 142577576

IUPAC(1R)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol
SMILESO[C@@H](CNCCNC(c1ccccn1)c1ccccn1)c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1
InChIInChI=1S/C28H25F6N5O/c29-27(30,31)20-9-7-18(8-10-20)23-15-19(16-25(39-23)28(32,33)34)24(40)17-35-13-14-38-26(21-5-1-3-11-36-21)22-6-2-4-12-37-22/h1-12,15-16,24,26,35,38,40H,13-14,17H2/t24-/m0/s1
InChIKeyAMQUZNYOTCDMEW-DEOSSOPVSA-N
MW561.53 g/mol
LogP5.58
Rot. Bonds10

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

(1R)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol (PubChem CID 142577576) has the molecular formula C28H25F6N5O and a molecular weight of 561.53 g/mol. Its IUPAC name is (1R)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol.

Molecular Properties

Compound Name(1R)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol
PubChem CID142577576
Molecular FormulaC28H25F6N5O
Molecular Weight561.53 g/mol
Exact Mass561.20
IUPAC Name(1R)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol
SMILESO[C@@H](CNCCNC(c1ccccn1)c1ccccn1)c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1
InChIInChI=1S/C28H25F6N5O/c29-27(30,31)20-9-7-18(8-10-20)23-15-19(16-25(39-23)28(32,33)34)24(40)17-35-13-14-38-26(21-5-1-3-11-36-21)22-6-2-4-12-37-22/h1-12,15-16,24,26,35,38,40H,13-14,17H2/t24-/m0/s1
InChIKeyAMQUZNYOTCDMEW-DEOSSOPVSA-N
XLogP5.58
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.53
LogP ≤ 55.58
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-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol?
The IUPAC name of (1R)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol (CID 142577576) is (1R)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol.
What is the SMILES notation for (1R)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol?
The canonical SMILES for (1R)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol is O[C@@H](CNCCNC(c1ccccn1)c1ccccn1)c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1.
What is the InChIKey of (1R)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol?
The InChIKey is AMQUZNYOTCDMEW-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H25F6N5O/c29-27(30,31)20-9-7-18(8-10-20)23-15-19(16-25(39-23)28(32,33)34)24(40)17-35-13-14-38-26(21-5-1-3-11-36-21)22-6-2-4-12-37-22/h1-12,15-16,24,26,35,38,40H,13-14,17H2/t24-/m0/s1.
What are the key properties of (1R)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol?
(1R)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol has a molecular weight of 561.53 g/mol, XLogP of 5.58, 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-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol is sourced from PubChem (CID 142577576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).