N-[(2S)-3-methyl-2-[1-[2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]triazol-4-yl]butan-2-yl]quinoline-6-carboxamide

C30H31F4N5O3 — CID 122193587

IUPACN-[(2S)-3-methyl-2-[1-[2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]triazol-4-yl]butan-2-yl]quinoline-6-carboxamide
SMILESCCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NC(=O)c2ccc3ncccc3c2)C(C)C)nn1
InChIInChI=1S/C30H31F4N5O3/c1-5-6-9-23(24(40)16-42-28-26(33)20(31)14-21(32)27(28)34)39-15-25(37-38-39)30(4,17(2)3)36-29(41)19-10-11-22-18(13-19)8-7-12-35-22/h7-8,10-15,17,23H,5-6,9,16H2,1-4H3,(H,36,41)/t23?,30-/m0/s1
InChIKeyVHJLFUKKYWPYME-POYPGSECSA-N
MW585.60 g/mol
LogP6.06
Rot. Bonds12

About N-[(2S)-3-methyl-2-[1-[2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]triazol-4-yl]butan-2-yl]quinoline-6-carboxamide

N-[(2S)-3-methyl-2-[1-[2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]triazol-4-yl]butan-2-yl]quinoline-6-carboxamide (PubChem CID 122193587) has the molecular formula C30H31F4N5O3 and a molecular weight of 585.60 g/mol. Its IUPAC name is N-[(2S)-3-methyl-2-[1-[2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]triazol-4-yl]butan-2-yl]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-2-[1-[2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]triazol-4-yl]butan-2-yl]quinoline-6-carboxamide
PubChem CID122193587
Molecular FormulaC30H31F4N5O3
Molecular Weight585.60 g/mol
Exact Mass585.24
IUPAC NameN-[(2S)-3-methyl-2-[1-[2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]triazol-4-yl]butan-2-yl]quinoline-6-carboxamide
SMILESCCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NC(=O)c2ccc3ncccc3c2)C(C)C)nn1
InChIInChI=1S/C30H31F4N5O3/c1-5-6-9-23(24(40)16-42-28-26(33)20(31)14-21(32)27(28)34)39-15-25(37-38-39)30(4,17(2)3)36-29(41)19-10-11-22-18(13-19)8-7-12-35-22/h7-8,10-15,17,23H,5-6,9,16H2,1-4H3,(H,36,41)/t23?,30-/m0/s1
InChIKeyVHJLFUKKYWPYME-POYPGSECSA-N
XLogP6.06
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.60
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2S)-3-methyl-2-[1-[2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]triazol-4-yl]butan-2-yl]quinoline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-2-[1-[2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]triazol-4-yl]butan-2-yl]quinoline-6-carboxamide?
The IUPAC name of N-[(2S)-3-methyl-2-[1-[2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]triazol-4-yl]butan-2-yl]quinoline-6-carboxamide (CID 122193587) is N-[(2S)-3-methyl-2-[1-[2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]triazol-4-yl]butan-2-yl]quinoline-6-carboxamide.
What is the SMILES notation for N-[(2S)-3-methyl-2-[1-[2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]triazol-4-yl]butan-2-yl]quinoline-6-carboxamide?
The canonical SMILES for N-[(2S)-3-methyl-2-[1-[2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]triazol-4-yl]butan-2-yl]quinoline-6-carboxamide is CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NC(=O)c2ccc3ncccc3c2)C(C)C)nn1.
What is the InChIKey of N-[(2S)-3-methyl-2-[1-[2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]triazol-4-yl]butan-2-yl]quinoline-6-carboxamide?
The InChIKey is VHJLFUKKYWPYME-POYPGSECSA-N. The full InChI is InChI=1S/C30H31F4N5O3/c1-5-6-9-23(24(40)16-42-28-26(33)20(31)14-21(32)27(28)34)39-15-25(37-38-39)30(4,17(2)3)36-29(41)19-10-11-22-18(13-19)8-7-12-35-22/h7-8,10-15,17,23H,5-6,9,16H2,1-4H3,(H,36,41)/t23?,30-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-2-[1-[2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]triazol-4-yl]butan-2-yl]quinoline-6-carboxamide?
N-[(2S)-3-methyl-2-[1-[2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]triazol-4-yl]butan-2-yl]quinoline-6-carboxamide has a molecular weight of 585.60 g/mol, XLogP of 6.06, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-2-[1-[2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]triazol-4-yl]butan-2-yl]quinoline-6-carboxamide is sourced from PubChem (CID 122193587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).