(2S)-1-[[4-(difluoromethyl)-6-[6-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine

C23H24F5N3O — CID 129279962

IUPAC(2S)-1-[[4-(difluoromethyl)-6-[6-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1cnc(-c2ccnc3ccc(C(F)(F)F)cc23)cc1C(F)F
InChIInChI=1S/C23H24F5N3O/c1-13(2)10-22(3,29)12-32-20-11-31-19(9-17(20)21(24)25)15-6-7-30-18-5-4-14(8-16(15)18)23(26,27)28/h4-9,11,13,21H,10,12,29H2,1-3H3/t22-/m0/s1
InChIKeyZFBUEMDJFYDQIE-QFIPXVFZSA-N
MW453.46 g/mol
LogP6.40
Rot. Bonds7

About (2S)-1-[[4-(difluoromethyl)-6-[6-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine

(2S)-1-[[4-(difluoromethyl)-6-[6-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (PubChem CID 129279962) has the molecular formula C23H24F5N3O and a molecular weight of 453.46 g/mol. Its IUPAC name is (2S)-1-[[4-(difluoromethyl)-6-[6-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[4-(difluoromethyl)-6-[6-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
PubChem CID129279962
Molecular FormulaC23H24F5N3O
Molecular Weight453.46 g/mol
Exact Mass453.18
IUPAC Name(2S)-1-[[4-(difluoromethyl)-6-[6-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1cnc(-c2ccnc3ccc(C(F)(F)F)cc23)cc1C(F)F
InChIInChI=1S/C23H24F5N3O/c1-13(2)10-22(3,29)12-32-20-11-31-19(9-17(20)21(24)25)15-6-7-30-18-5-4-14(8-16(15)18)23(26,27)28/h4-9,11,13,21H,10,12,29H2,1-3H3/t22-/m0/s1
InChIKeyZFBUEMDJFYDQIE-QFIPXVFZSA-N
XLogP6.40
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-(difluoromethyl)-6-[6-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[[4-(difluoromethyl)-6-[6-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (CID 129279962) is (2S)-1-[[4-(difluoromethyl)-6-[6-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[[4-(difluoromethyl)-6-[6-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[[4-(difluoromethyl)-6-[6-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is CC(C)C[C@](C)(N)COc1cnc(-c2ccnc3ccc(C(F)(F)F)cc23)cc1C(F)F.
What is the InChIKey of (2S)-1-[[4-(difluoromethyl)-6-[6-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The InChIKey is ZFBUEMDJFYDQIE-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H24F5N3O/c1-13(2)10-22(3,29)12-32-20-11-31-19(9-17(20)21(24)25)15-6-7-30-18-5-4-14(8-16(15)18)23(26,27)28/h4-9,11,13,21H,10,12,29H2,1-3H3/t22-/m0/s1.
What are the key properties of (2S)-1-[[4-(difluoromethyl)-6-[6-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[[4-(difluoromethyl)-6-[6-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine has a molecular weight of 453.46 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-(difluoromethyl)-6-[6-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 129279962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).