N-[(4-benzylmorpholin-4-ium-2-yl)methyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate

C21H20F6N2O5S — CID 87352971

IUPACN-[(4-benzylmorpholin-4-ium-2-yl)methyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate
SMILESO=C(NCC1C[NH+](Cc2ccccc2)CCO1)c1ccc(C(=O)C(F)(F)F)s1.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H19F3N2O3S.C2HF3O2/c20-19(21,22)17(25)15-6-7-16(28-15)18(26)23-10-14-12-24(8-9-27-14)11-13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-7,14H,8-12H2,(H,23,26);(H,6,7)
InChIKeyVTWZVZYEMXUGBJ-UHFFFAOYSA-N
MW526.46 g/mol
LogP1.01
Rot. Bonds6

About N-[(4-benzylmorpholin-4-ium-2-yl)methyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate

N-[(4-benzylmorpholin-4-ium-2-yl)methyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate (PubChem CID 87352971) has the molecular formula C21H20F6N2O5S and a molecular weight of 526.46 g/mol. Its IUPAC name is N-[(4-benzylmorpholin-4-ium-2-yl)methyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-[(4-benzylmorpholin-4-ium-2-yl)methyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate
PubChem CID87352971
Molecular FormulaC21H20F6N2O5S
Molecular Weight526.46 g/mol
Exact Mass526.10
IUPAC NameN-[(4-benzylmorpholin-4-ium-2-yl)methyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate
SMILESO=C(NCC1C[NH+](Cc2ccccc2)CCO1)c1ccc(C(=O)C(F)(F)F)s1.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H19F3N2O3S.C2HF3O2/c20-19(21,22)17(25)15-6-7-16(28-15)18(26)23-10-14-12-24(8-9-27-14)11-13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-7,14H,8-12H2,(H,23,26);(H,6,7)
InChIKeyVTWZVZYEMXUGBJ-UHFFFAOYSA-N
XLogP1.01
TPSA99.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.46
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-9H-xanthene-9-carboxamide
CID 8504065
N-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]-6-morpholin-4-ylpyridin-1-ium-3-carboxamide
CID 7221705
N-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 8504089
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]acetamide
CID 8006465
1-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 9094566
N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylmethyl)-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
CID 67315447
[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl N-(4-methylphenyl)sulfonylcarbamate
CID 7195255
4-(morpholin-4-ium-4-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 6946389
2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(4-methyl-3-phenylpiperazin-4-ium-1-carbonyl)thiophen-2-yl]ethanone
CID 87352969
1-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-3-(2-phenylethyl)thiourea
CID 9283756
1-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-3-(2-phenylethyl)thiourea
CID 9283758
N-(1-phenylpiperidin-4-yl)-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
CID 87353543

Frequently Asked Questions

What is the IUPAC name of N-[(4-benzylmorpholin-4-ium-2-yl)methyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of N-[(4-benzylmorpholin-4-ium-2-yl)methyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate (CID 87352971) is N-[(4-benzylmorpholin-4-ium-2-yl)methyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for N-[(4-benzylmorpholin-4-ium-2-yl)methyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for N-[(4-benzylmorpholin-4-ium-2-yl)methyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate is O=C(NCC1C[NH+](Cc2ccccc2)CCO1)c1ccc(C(=O)C(F)(F)F)s1.O=C([O-])C(F)(F)F.
What is the InChIKey of N-[(4-benzylmorpholin-4-ium-2-yl)methyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is VTWZVZYEMXUGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3S.C2HF3O2/c20-19(21,22)17(25)15-6-7-16(28-15)18(26)23-10-14-12-24(8-9-27-14)11-13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-7,14H,8-12H2,(H,23,26);(H,6,7).
What are the key properties of N-[(4-benzylmorpholin-4-ium-2-yl)methyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate?
N-[(4-benzylmorpholin-4-ium-2-yl)methyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 526.46 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzylmorpholin-4-ium-2-yl)methyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87352971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).