(3S)-4-(3,5-difluorophenyl)-1-N-(6-ethyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-N-fluoro-3-N-methoxybutane-1,3-diamine

C22H28F3N3O — CID 143107772

IUPAC(3S)-4-(3,5-difluorophenyl)-1-N-(6-ethyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-N-fluoro-3-N-methoxybutane-1,3-diamine
SMILESCCc1ccc2c(c1)C(NCC[C@H](Cc1cc(F)cc(F)c1)N(F)OC)CCN2
InChIInChI=1S/C22H28F3N3O/c1-3-15-4-5-21-20(13-15)22(7-9-27-21)26-8-6-19(28(25)29-2)12-16-10-17(23)14-18(24)11-16/h4-5,10-11,13-14,19,22,26-27H,3,6-9,12H2,1-2H3/t19-,22?/m1/s1
InChIKeyUQTIYOMUAKROLE-LCQOSCCDSA-N
MW407.48 g/mol
LogP4.72
Rot. Bonds9

About (3S)-4-(3,5-difluorophenyl)-1-N-(6-ethyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-N-fluoro-3-N-methoxybutane-1,3-diamine

(3S)-4-(3,5-difluorophenyl)-1-N-(6-ethyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-N-fluoro-3-N-methoxybutane-1,3-diamine (PubChem CID 143107772) has the molecular formula C22H28F3N3O and a molecular weight of 407.48 g/mol. Its IUPAC name is (3S)-4-(3,5-difluorophenyl)-1-N-(6-ethyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-N-fluoro-3-N-methoxybutane-1,3-diamine.

Molecular Properties

Compound Name(3S)-4-(3,5-difluorophenyl)-1-N-(6-ethyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-N-fluoro-3-N-methoxybutane-1,3-diamine
PubChem CID143107772
Molecular FormulaC22H28F3N3O
Molecular Weight407.48 g/mol
Exact Mass407.22
IUPAC Name(3S)-4-(3,5-difluorophenyl)-1-N-(6-ethyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-N-fluoro-3-N-methoxybutane-1,3-diamine
SMILESCCc1ccc2c(c1)C(NCC[C@H](Cc1cc(F)cc(F)c1)N(F)OC)CCN2
InChIInChI=1S/C22H28F3N3O/c1-3-15-4-5-21-20(13-15)22(7-9-27-21)26-8-6-19(28(25)29-2)12-16-10-17(23)14-18(24)11-16/h4-5,10-11,13-14,19,22,26-27H,3,6-9,12H2,1-2H3/t19-,22?/m1/s1
InChIKeyUQTIYOMUAKROLE-LCQOSCCDSA-N
XLogP4.72
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3,5-difluorophenyl)-1-N-(6-ethyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-N-fluoro-3-N-methoxybutane-1,3-diamine?
The IUPAC name of (3S)-4-(3,5-difluorophenyl)-1-N-(6-ethyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-N-fluoro-3-N-methoxybutane-1,3-diamine (CID 143107772) is (3S)-4-(3,5-difluorophenyl)-1-N-(6-ethyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-N-fluoro-3-N-methoxybutane-1,3-diamine.
What is the SMILES notation for (3S)-4-(3,5-difluorophenyl)-1-N-(6-ethyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-N-fluoro-3-N-methoxybutane-1,3-diamine?
The canonical SMILES for (3S)-4-(3,5-difluorophenyl)-1-N-(6-ethyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-N-fluoro-3-N-methoxybutane-1,3-diamine is CCc1ccc2c(c1)C(NCC[C@H](Cc1cc(F)cc(F)c1)N(F)OC)CCN2.
What is the InChIKey of (3S)-4-(3,5-difluorophenyl)-1-N-(6-ethyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-N-fluoro-3-N-methoxybutane-1,3-diamine?
The InChIKey is UQTIYOMUAKROLE-LCQOSCCDSA-N. The full InChI is InChI=1S/C22H28F3N3O/c1-3-15-4-5-21-20(13-15)22(7-9-27-21)26-8-6-19(28(25)29-2)12-16-10-17(23)14-18(24)11-16/h4-5,10-11,13-14,19,22,26-27H,3,6-9,12H2,1-2H3/t19-,22?/m1/s1.
What are the key properties of (3S)-4-(3,5-difluorophenyl)-1-N-(6-ethyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-N-fluoro-3-N-methoxybutane-1,3-diamine?
(3S)-4-(3,5-difluorophenyl)-1-N-(6-ethyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-N-fluoro-3-N-methoxybutane-1,3-diamine has a molecular weight of 407.48 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3,5-difluorophenyl)-1-N-(6-ethyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-N-fluoro-3-N-methoxybutane-1,3-diamine is sourced from PubChem (CID 143107772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).