5-methoxy-3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one

C29H31F4N5O3 — CID 122193589

IUPAC5-methoxy-3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one
SMILESCOCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C(C)C)nn1
InChIInChI=1S/C29H31F4N5O3/c1-17(2)29(3,35-14-18-7-8-22-19(12-18)6-5-10-34-22)25-15-38(37-36-25)23(9-11-40-4)24(39)16-41-28-26(32)20(30)13-21(31)27(28)33/h5-8,10,12-13,15,17,23,35H,9,11,14,16H2,1-4H3/t23?,29-/m0/s1
InChIKeyFTWLHZZOIPWOOS-IZCXSWDTSA-N
MW573.59 g/mol
LogP5.27
Rot. Bonds13

About 5-methoxy-3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one

5-methoxy-3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one (PubChem CID 122193589) has the molecular formula C29H31F4N5O3 and a molecular weight of 573.59 g/mol. Its IUPAC name is 5-methoxy-3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one.

Molecular Properties

Compound Name5-methoxy-3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one
PubChem CID122193589
Molecular FormulaC29H31F4N5O3
Molecular Weight573.59 g/mol
Exact Mass573.24
IUPAC Name5-methoxy-3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one
SMILESCOCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C(C)C)nn1
InChIInChI=1S/C29H31F4N5O3/c1-17(2)29(3,35-14-18-7-8-22-19(12-18)6-5-10-34-22)25-15-38(37-36-25)23(9-11-40-4)24(39)16-41-28-26(32)20(30)13-21(31)27(28)33/h5-8,10,12-13,15,17,23,35H,9,11,14,16H2,1-4H3/t23?,29-/m0/s1
InChIKeyFTWLHZZOIPWOOS-IZCXSWDTSA-N
XLogP5.27
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.59
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 5-methoxy-3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?
The IUPAC name of 5-methoxy-3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one (CID 122193589) is 5-methoxy-3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one.
What is the SMILES notation for 5-methoxy-3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?
The canonical SMILES for 5-methoxy-3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one is COCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C(C)C)nn1.
What is the InChIKey of 5-methoxy-3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?
The InChIKey is FTWLHZZOIPWOOS-IZCXSWDTSA-N. The full InChI is InChI=1S/C29H31F4N5O3/c1-17(2)29(3,35-14-18-7-8-22-19(12-18)6-5-10-34-22)25-15-38(37-36-25)23(9-11-40-4)24(39)16-41-28-26(32)20(30)13-21(31)27(28)33/h5-8,10,12-13,15,17,23,35H,9,11,14,16H2,1-4H3/t23?,29-/m0/s1.
What are the key properties of 5-methoxy-3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?
5-methoxy-3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one has a molecular weight of 573.59 g/mol, XLogP of 5.27, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one is sourced from PubChem (CID 122193589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).