N-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C24H23F5N2O5S — CID 69314927

IUPACN-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(CN(CCN)C(=O)c2cccs2)ccc1OCc1ccc(F)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22F2N2O3S.C2HF3O2/c1-28-20-11-15(13-26(9-8-25)22(27)21-3-2-10-30-21)4-7-19(20)29-14-16-5-6-17(23)12-18(16)24;3-2(4,5)1(6)7/h2-7,10-12H,8-9,13-14,25H2,1H3;(H,6,7)
InChIKeyWWUYSEDHMNLPFD-UHFFFAOYSA-N
MW546.51 g/mol
LogP4.85
Rot. Bonds9

About N-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 69314927) has the molecular formula C24H23F5N2O5S and a molecular weight of 546.51 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID69314927
Molecular FormulaC24H23F5N2O5S
Molecular Weight546.51 g/mol
Exact Mass546.12
IUPAC NameN-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(CN(CCN)C(=O)c2cccs2)ccc1OCc1ccc(F)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22F2N2O3S.C2HF3O2/c1-28-20-11-15(13-26(9-8-25)22(27)21-3-2-10-30-21)4-7-19(20)29-14-16-5-6-17(23)12-18(16)24;3-2(4,5)1(6)7/h2-7,10-12H,8-9,13-14,25H2,1H3;(H,6,7)
InChIKeyWWUYSEDHMNLPFD-UHFFFAOYSA-N
XLogP4.85
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.51
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide
CID 59799983
1-(2-aminoethyl)-1-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(4-fluorophenyl)urea
CID 71175923
1-(2-aminoethyl)-3-(2-chlorophenyl)-1-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]urea
CID 69402645
N-(2-aminoethyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid
CID 143211578
benzyl N-(2-aminoethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]carbamate
CID 71214789
tert-butyl N-[2-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl-[(4-fluorophenyl)carbamoyl]amino]ethyl]carbamate
CID 71175721
2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl N-tert-butylcarbamate
CID 90687715
1-(2-aminoethyl)-3-benzyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 71175731
tert-butyl N-[2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl]carbamate
CID 59799969
[3-[(2,4-difluorophenyl)methoxy]-4-methoxyphenyl]methanol
CID 62198124
2-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-1-thiophen-2-ylethanamine
CID 21157641
tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]ethyl]carbamate
CID 11713374

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 69314927) is N-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is COc1cc(CN(CCN)C(=O)c2cccs2)ccc1OCc1ccc(F)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WWUYSEDHMNLPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O3S.C2HF3O2/c1-28-20-11-15(13-26(9-8-25)22(27)21-3-2-10-30-21)4-7-19(20)29-14-16-5-6-17(23)12-18(16)24;3-2(4,5)1(6)7/h2-7,10-12H,8-9,13-14,25H2,1H3;(H,6,7).
What are the key properties of N-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 546.51 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69314927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).