3-[4-[(1S)-1-cyclobutyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one

C31H33F4N5O2 — CID 42641817

IUPAC3-[4-[(1S)-1-cyclobutyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
SMILESCCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C2CCC2)nn1
InChIInChI=1S/C31H33F4N5O2/c1-3-4-10-25(26(41)18-42-30-28(34)22(32)15-23(33)29(30)35)40-17-27(38-39-40)31(2,21-8-5-9-21)37-16-19-11-12-24-20(14-19)7-6-13-36-24/h6-7,11-15,17,21,25,37H,3-5,8-10,16,18H2,1-2H3/t25?,31-/m0/s1
InChIKeyQNEYCAYMNPOGEH-KHTLXAHUSA-N
MW583.63 g/mol
LogP6.57
Rot. Bonds13

About 3-[4-[(1S)-1-cyclobutyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one

3-[4-[(1S)-1-cyclobutyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one (PubChem CID 42641817) has the molecular formula C31H33F4N5O2 and a molecular weight of 583.63 g/mol. Its IUPAC name is 3-[4-[(1S)-1-cyclobutyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one.

Molecular Properties

Compound Name3-[4-[(1S)-1-cyclobutyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
PubChem CID42641817
Molecular FormulaC31H33F4N5O2
Molecular Weight583.63 g/mol
Exact Mass583.26
IUPAC Name3-[4-[(1S)-1-cyclobutyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
SMILESCCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C2CCC2)nn1
InChIInChI=1S/C31H33F4N5O2/c1-3-4-10-25(26(41)18-42-30-28(34)22(32)15-23(33)29(30)35)40-17-27(38-39-40)31(2,21-8-5-9-21)37-16-19-11-12-24-20(14-19)7-6-13-36-24/h6-7,11-15,17,21,25,37H,3-5,8-10,16,18H2,1-2H3/t25?,31-/m0/s1
InChIKeyQNEYCAYMNPOGEH-KHTLXAHUSA-N
XLogP6.57
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.63
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S)-1-cyclobutyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The IUPAC name of 3-[4-[(1S)-1-cyclobutyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one (CID 42641817) is 3-[4-[(1S)-1-cyclobutyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one.
What is the SMILES notation for 3-[4-[(1S)-1-cyclobutyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The canonical SMILES for 3-[4-[(1S)-1-cyclobutyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one is CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C2CCC2)nn1.
What is the InChIKey of 3-[4-[(1S)-1-cyclobutyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The InChIKey is QNEYCAYMNPOGEH-KHTLXAHUSA-N. The full InChI is InChI=1S/C31H33F4N5O2/c1-3-4-10-25(26(41)18-42-30-28(34)22(32)15-23(33)29(30)35)40-17-27(38-39-40)31(2,21-8-5-9-21)37-16-19-11-12-24-20(14-19)7-6-13-36-24/h6-7,11-15,17,21,25,37H,3-5,8-10,16,18H2,1-2H3/t25?,31-/m0/s1.
What are the key properties of 3-[4-[(1S)-1-cyclobutyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
3-[4-[(1S)-1-cyclobutyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one has a molecular weight of 583.63 g/mol, XLogP of 6.57, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S)-1-cyclobutyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one is sourced from PubChem (CID 42641817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).