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

C29H29F4N5O2 — CID 42641818

IUPAC3-[4-[(1S)-1-cyclobutyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one
SMILESCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C2CCC2)nn1
InChIInChI=1S/C29H29F4N5O2/c1-3-23(24(39)16-40-28-26(32)20(30)13-21(31)27(28)33)38-15-25(36-37-38)29(2,19-7-4-8-19)35-14-17-9-10-22-18(12-17)6-5-11-34-22/h5-6,9-13,15,19,23,35H,3-4,7-8,14,16H2,1-2H3/t23?,29-/m0/s1
InChIKeyCUHMRZBFKJMSFQ-IZCXSWDTSA-N
MW555.58 g/mol
LogP5.79
Rot. Bonds11

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

3-[4-[(1S)-1-cyclobutyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one (PubChem CID 42641818) has the molecular formula C29H29F4N5O2 and a molecular weight of 555.58 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)pentan-2-one.

Molecular Properties

Compound Name3-[4-[(1S)-1-cyclobutyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one
PubChem CID42641818
Molecular FormulaC29H29F4N5O2
Molecular Weight555.58 g/mol
Exact Mass555.23
IUPAC Name3-[4-[(1S)-1-cyclobutyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one
SMILESCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C2CCC2)nn1
InChIInChI=1S/C29H29F4N5O2/c1-3-23(24(39)16-40-28-26(32)20(30)13-21(31)27(28)33)38-15-25(36-37-38)29(2,19-7-4-8-19)35-14-17-9-10-22-18(12-17)6-5-11-34-22/h5-6,9-13,15,19,23,35H,3-4,7-8,14,16H2,1-2H3/t23?,29-/m0/s1
InChIKeyCUHMRZBFKJMSFQ-IZCXSWDTSA-N
XLogP5.79
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.58
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)pentan-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)pentan-2-one (CID 42641818) is 3-[4-[(1S)-1-cyclobutyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-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)pentan-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)pentan-2-one is CCC(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)pentan-2-one?
The InChIKey is CUHMRZBFKJMSFQ-IZCXSWDTSA-N. The full InChI is InChI=1S/C29H29F4N5O2/c1-3-23(24(39)16-40-28-26(32)20(30)13-21(31)27(28)33)38-15-25(36-37-38)29(2,19-7-4-8-19)35-14-17-9-10-22-18(12-17)6-5-11-34-22/h5-6,9-13,15,19,23,35H,3-4,7-8,14,16H2,1-2H3/t23?,29-/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)pentan-2-one?
3-[4-[(1S)-1-cyclobutyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one has a molecular weight of 555.58 g/mol, XLogP of 5.79, 11 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)pentan-2-one is sourced from PubChem (CID 42641818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).