[(1S)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethyl] 2,2,2-trifluoroacetate

C30H24F9N5O2 — CID 155046150

IUPAC[(1S)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethyl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@H](CNCCNC(c1ccccn1)c1ccccn1)c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C30H24F9N5O2/c31-28(32,33)20-9-7-18(8-10-20)23-15-19(16-25(44-23)29(34,35)36)24(46-27(45)30(37,38)39)17-40-13-14-43-26(21-5-1-3-11-41-21)22-6-2-4-12-42-22/h1-12,15-16,24,26,40,43H,13-14,17H2/t24-/m1/s1
InChIKeyQRQNTFCWVUWQFP-XMMPIXPASA-N
MW657.54 g/mol
LogP6.69
Rot. Bonds11

About [(1S)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethyl] 2,2,2-trifluoroacetate

[(1S)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethyl] 2,2,2-trifluoroacetate (PubChem CID 155046150) has the molecular formula C30H24F9N5O2 and a molecular weight of 657.54 g/mol. Its IUPAC name is [(1S)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1S)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethyl] 2,2,2-trifluoroacetate
PubChem CID155046150
Molecular FormulaC30H24F9N5O2
Molecular Weight657.54 g/mol
Exact Mass657.18
IUPAC Name[(1S)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethyl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@H](CNCCNC(c1ccccn1)c1ccccn1)c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C30H24F9N5O2/c31-28(32,33)20-9-7-18(8-10-20)23-15-19(16-25(44-23)29(34,35)36)24(46-27(45)30(37,38)39)17-40-13-14-43-26(21-5-1-3-11-41-21)22-6-2-4-12-42-22/h1-12,15-16,24,26,40,43H,13-14,17H2/t24-/m1/s1
InChIKeyQRQNTFCWVUWQFP-XMMPIXPASA-N
XLogP6.69
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.54
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [(1S)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1S)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethyl] 2,2,2-trifluoroacetate (CID 155046150) is [(1S)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1S)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1S)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethyl] 2,2,2-trifluoroacetate is O=C(O[C@H](CNCCNC(c1ccccn1)c1ccccn1)c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of [(1S)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethyl] 2,2,2-trifluoroacetate?
The InChIKey is QRQNTFCWVUWQFP-XMMPIXPASA-N. The full InChI is InChI=1S/C30H24F9N5O2/c31-28(32,33)20-9-7-18(8-10-20)23-15-19(16-25(44-23)29(34,35)36)24(46-27(45)30(37,38)39)17-40-13-14-43-26(21-5-1-3-11-41-21)22-6-2-4-12-42-22/h1-12,15-16,24,26,40,43H,13-14,17H2/t24-/m1/s1.
What are the key properties of [(1S)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethyl] 2,2,2-trifluoroacetate?
[(1S)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethyl] 2,2,2-trifluoroacetate has a molecular weight of 657.54 g/mol, XLogP of 6.69, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155046150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).