2-(pentan-3-ylamino)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol

C20H22F6N2O — CID 90669384

IUPAC2-(pentan-3-ylamino)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol
SMILESCCC(CC)NCC(O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1
InChIInChI=1S/C20H22F6N2O/c1-3-15(4-2)27-11-17(29)13-9-16(28-18(10-13)20(24,25)26)12-5-7-14(8-6-12)19(21,22)23/h5-10,15,17,27,29H,3-4,11H2,1-2H3
InChIKeyRJXAHGNHTYYDOQ-UHFFFAOYSA-N
MW420.40 g/mol
LogP5.60
Rot. Bonds7

About 2-(pentan-3-ylamino)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol

2-(pentan-3-ylamino)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol (PubChem CID 90669384) has the molecular formula C20H22F6N2O and a molecular weight of 420.40 g/mol. Its IUPAC name is 2-(pentan-3-ylamino)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol.

Molecular Properties

Compound Name2-(pentan-3-ylamino)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol
PubChem CID90669384
Molecular FormulaC20H22F6N2O
Molecular Weight420.40 g/mol
Exact Mass420.16
IUPAC Name2-(pentan-3-ylamino)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol
SMILESCCC(CC)NCC(O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1
InChIInChI=1S/C20H22F6N2O/c1-3-15(4-2)27-11-17(29)13-9-16(28-18(10-13)20(24,25)26)12-5-7-14(8-6-12)19(21,22)23/h5-10,15,17,27,29H,3-4,11H2,1-2H3
InChIKeyRJXAHGNHTYYDOQ-UHFFFAOYSA-N
XLogP5.60
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.40
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(pentan-3-ylamino)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol?
The IUPAC name of 2-(pentan-3-ylamino)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol (CID 90669384) is 2-(pentan-3-ylamino)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol.
What is the SMILES notation for 2-(pentan-3-ylamino)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol?
The canonical SMILES for 2-(pentan-3-ylamino)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol is CCC(CC)NCC(O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1.
What is the InChIKey of 2-(pentan-3-ylamino)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol?
The InChIKey is RJXAHGNHTYYDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F6N2O/c1-3-15(4-2)27-11-17(29)13-9-16(28-18(10-13)20(24,25)26)12-5-7-14(8-6-12)19(21,22)23/h5-10,15,17,27,29H,3-4,11H2,1-2H3.
What are the key properties of 2-(pentan-3-ylamino)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol?
2-(pentan-3-ylamino)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol has a molecular weight of 420.40 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentan-3-ylamino)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol is sourced from PubChem (CID 90669384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).