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

C29H31F4N5O2 — CID 45104217

IUPAC3-[4-[(2S)-4-methyl-2-(quinolin-6-ylmethylamino)pentan-2-yl]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)(CC(C)C)NCc2ccc3ncccc3c2)nn1
InChIInChI=1S/C29H31F4N5O2/c1-5-23(24(39)16-40-28-26(32)20(30)12-21(31)27(28)33)38-15-25(36-37-38)29(4,13-17(2)3)35-14-18-8-9-22-19(11-18)7-6-10-34-22/h6-12,15,17,23,35H,5,13-14,16H2,1-4H3/t23?,29-/m0/s1
InChIKeyBJXIWHVMUJFWQV-IZCXSWDTSA-N
MW557.59 g/mol
LogP6.03
Rot. Bonds12

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

3-[4-[(2S)-4-methyl-2-(quinolin-6-ylmethylamino)pentan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one (PubChem CID 45104217) has the molecular formula C29H31F4N5O2 and a molecular weight of 557.59 g/mol. Its IUPAC name is 3-[4-[(2S)-4-methyl-2-(quinolin-6-ylmethylamino)pentan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one.

Molecular Properties

Compound Name3-[4-[(2S)-4-methyl-2-(quinolin-6-ylmethylamino)pentan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one
PubChem CID45104217
Molecular FormulaC29H31F4N5O2
Molecular Weight557.59 g/mol
Exact Mass557.24
IUPAC Name3-[4-[(2S)-4-methyl-2-(quinolin-6-ylmethylamino)pentan-2-yl]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)(CC(C)C)NCc2ccc3ncccc3c2)nn1
InChIInChI=1S/C29H31F4N5O2/c1-5-23(24(39)16-40-28-26(32)20(30)12-21(31)27(28)33)38-15-25(36-37-38)29(4,13-17(2)3)35-14-18-8-9-22-19(11-18)7-6-10-34-22/h6-12,15,17,23,35H,5,13-14,16H2,1-4H3/t23?,29-/m0/s1
InChIKeyBJXIWHVMUJFWQV-IZCXSWDTSA-N
XLogP6.03
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.59
LogP ≤ 56.03
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-[(2S)-4-methyl-2-(quinolin-6-ylmethylamino)pentan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?
The IUPAC name of 3-[4-[(2S)-4-methyl-2-(quinolin-6-ylmethylamino)pentan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one (CID 45104217) is 3-[4-[(2S)-4-methyl-2-(quinolin-6-ylmethylamino)pentan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one.
What is the SMILES notation for 3-[4-[(2S)-4-methyl-2-(quinolin-6-ylmethylamino)pentan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?
The canonical SMILES for 3-[4-[(2S)-4-methyl-2-(quinolin-6-ylmethylamino)pentan-2-yl]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)(CC(C)C)NCc2ccc3ncccc3c2)nn1.
What is the InChIKey of 3-[4-[(2S)-4-methyl-2-(quinolin-6-ylmethylamino)pentan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?
The InChIKey is BJXIWHVMUJFWQV-IZCXSWDTSA-N. The full InChI is InChI=1S/C29H31F4N5O2/c1-5-23(24(39)16-40-28-26(32)20(30)12-21(31)27(28)33)38-15-25(36-37-38)29(4,13-17(2)3)35-14-18-8-9-22-19(11-18)7-6-10-34-22/h6-12,15,17,23,35H,5,13-14,16H2,1-4H3/t23?,29-/m0/s1.
What are the key properties of 3-[4-[(2S)-4-methyl-2-(quinolin-6-ylmethylamino)pentan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?
3-[4-[(2S)-4-methyl-2-(quinolin-6-ylmethylamino)pentan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one has a molecular weight of 557.59 g/mol, XLogP of 6.03, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-4-methyl-2-(quinolin-6-ylmethylamino)pentan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one is sourced from PubChem (CID 45104217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).