N-[(1S)-1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)-1,2-dihydroquinolin-3-yl]ethyl]-2,2,2-trifluoroacetamide

C19H16Cl2F3N3O2 — CID 118967533

IUPACN-[(1S)-1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)-1,2-dihydroquinolin-3-yl]ethyl]-2,2,2-trifluoroacetamide
SMILESC[C@H](NC(=O)C(F)(F)F)C1=Cc2cc(Cl)c(OCc3ccccn3)cc2NC1Cl
InChIInChI=1S/C19H16Cl2F3N3O2/c1-10(26-18(28)19(22,23)24)13-6-11-7-14(20)16(8-15(11)27-17(13)21)29-9-12-4-2-3-5-25-12/h2-8,10,17,27H,9H2,1H3,(H,26,28)/t10-,17?/m0/s1
InChIKeyDEBTUIWOHUWOLI-YOZOHBORSA-N
MW446.26 g/mol
LogP4.75
Rot. Bonds5

About N-[(1S)-1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)-1,2-dihydroquinolin-3-yl]ethyl]-2,2,2-trifluoroacetamide

N-[(1S)-1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)-1,2-dihydroquinolin-3-yl]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 118967533) has the molecular formula C19H16Cl2F3N3O2 and a molecular weight of 446.26 g/mol. Its IUPAC name is N-[(1S)-1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)-1,2-dihydroquinolin-3-yl]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1S)-1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)-1,2-dihydroquinolin-3-yl]ethyl]-2,2,2-trifluoroacetamide
PubChem CID118967533
Molecular FormulaC19H16Cl2F3N3O2
Molecular Weight446.26 g/mol
Exact Mass445.06
IUPAC NameN-[(1S)-1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)-1,2-dihydroquinolin-3-yl]ethyl]-2,2,2-trifluoroacetamide
SMILESC[C@H](NC(=O)C(F)(F)F)C1=Cc2cc(Cl)c(OCc3ccccn3)cc2NC1Cl
InChIInChI=1S/C19H16Cl2F3N3O2/c1-10(26-18(28)19(22,23)24)13-6-11-7-14(20)16(8-15(11)27-17(13)21)29-9-12-4-2-3-5-25-12/h2-8,10,17,27H,9H2,1H3,(H,26,28)/t10-,17?/m0/s1
InChIKeyDEBTUIWOHUWOLI-YOZOHBORSA-N
XLogP4.75
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.26
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]-2,2,2-trifluoroacetamide
CID 118965796
3-[(1S)-1-aminoethyl]-6-chloro-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one;2,2,2-trifluoroacetic acid
CID 175818903
2-acetamido-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-methylbutanamide
CID 86857583
5-chloro-2-propan-2-yl-6-(pyridin-2-ylmethoxy)-1H-indole
CID 171731967
2-[(2-chloro-4-propan-2-yloxyphenoxy)methyl]pyridine
CID 137421499
2,5-dichloro-4-(pyridin-2-ylmethoxy)benzaldehyde
CID 140945172
(2S,4S)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-2-methylpiperidine-4-carboxamide
CID 120634640
N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 55902507
(R)-N-[(1S)-1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)quinolin-3-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 118953870
N-[1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)quinolin-3-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 154591443
2-(2-chloro-5-methylphenoxy)-N-[3-(pyridin-2-ylmethoxy)phenyl]propanamide
CID 55796060
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-2-(cyclopropylmethylamino)acetamide
CID 119867082

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)-1,2-dihydroquinolin-3-yl]ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1S)-1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)-1,2-dihydroquinolin-3-yl]ethyl]-2,2,2-trifluoroacetamide (CID 118967533) is N-[(1S)-1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)-1,2-dihydroquinolin-3-yl]ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1S)-1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)-1,2-dihydroquinolin-3-yl]ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1S)-1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)-1,2-dihydroquinolin-3-yl]ethyl]-2,2,2-trifluoroacetamide is C[C@H](NC(=O)C(F)(F)F)C1=Cc2cc(Cl)c(OCc3ccccn3)cc2NC1Cl.
What is the InChIKey of N-[(1S)-1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)-1,2-dihydroquinolin-3-yl]ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is DEBTUIWOHUWOLI-YOZOHBORSA-N. The full InChI is InChI=1S/C19H16Cl2F3N3O2/c1-10(26-18(28)19(22,23)24)13-6-11-7-14(20)16(8-15(11)27-17(13)21)29-9-12-4-2-3-5-25-12/h2-8,10,17,27H,9H2,1H3,(H,26,28)/t10-,17?/m0/s1.
What are the key properties of N-[(1S)-1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)-1,2-dihydroquinolin-3-yl]ethyl]-2,2,2-trifluoroacetamide?
N-[(1S)-1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)-1,2-dihydroquinolin-3-yl]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 446.26 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)-1,2-dihydroquinolin-3-yl]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 118967533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).