N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C20H18F6N2O4S — CID 171926873

IUPACN-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCN1CCCc2ccccc21)c1ccc(C(=O)C(F)(F)F)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17F3N2O2S.C2HF3O2/c19-18(20,21)16(24)14-7-8-15(26-14)17(25)22-9-11-23-10-3-5-12-4-1-2-6-13(12)23;3-2(4,5)1(6)7/h1-2,4,6-8H,3,5,9-11H2,(H,22,25);(H,6,7)
InChIKeyVJMQDZHQMJPKHE-UHFFFAOYSA-N
MW496.43 g/mol
LogP4.31
Rot. Bonds5

About N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171926873) has the molecular formula C20H18F6N2O4S and a molecular weight of 496.43 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID171926873
Molecular FormulaC20H18F6N2O4S
Molecular Weight496.43 g/mol
Exact Mass496.09
IUPAC NameN-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCN1CCCc2ccccc21)c1ccc(C(=O)C(F)(F)F)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17F3N2O2S.C2HF3O2/c19-18(20,21)16(24)14-7-8-15(26-14)17(25)22-9-11-23-10-3-5-12-4-1-2-6-13(12)23;3-2(4,5)1(6)7/h1-2,4,6-8H,3,5,9-11H2,(H,22,25);(H,6,7)
InChIKeyVJMQDZHQMJPKHE-UHFFFAOYSA-N
XLogP4.31
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.43
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2H-triazole-4-carboxamide
CID 47381708
tert-butyl N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]carbamate
CID 112757446
N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylmethyl)-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
CID 67315447
N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-methylsulfonylbenzamide
CID 51123507
1-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-(2-methylphenyl)urea
CID 23607928
N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-methyl-3-phenylpropanamide
CID 110353132
N-[2-(2,3-dihydroindol-1-yl)ethyl]-3-fluorobenzamide
CID 112501997
N-[2-(2,3-dihydroindol-1-yl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 112502055
N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344730
2-(3,4-dihydro-2H-quinolin-1-yl)-1-(5-methylthiophen-2-yl)ethanone
CID 43227229
N-(1-phenylpiperidin-4-yl)-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
CID 87353543
3-(3,4-dihydro-2H-quinolin-1-yl)-N-(2-fluorophenyl)propanamide
CID 24588519

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 171926873) is N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCCN1CCCc2ccccc21)c1ccc(C(=O)C(F)(F)F)s1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VJMQDZHQMJPKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O2S.C2HF3O2/c19-18(20,21)16(24)14-7-8-15(26-14)17(25)22-9-11-23-10-3-5-12-4-1-2-6-13(12)23;3-2(4,5)1(6)7/h1-2,4,6-8H,3,5,9-11H2,(H,22,25);(H,6,7).
What are the key properties of N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 496.43 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171926873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).