[2-[[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]phenyl]methanesulfinic acid

C20H22F3N3O4S — CID 174755263

IUPAC[2-[[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]phenyl]methanesulfinic acid
SMILESO=C(NCC(c1ccc(C(F)(F)F)nc1)N1CCOCC1)c1ccccc1CS(=O)O
InChIInChI=1S/C20H22F3N3O4S/c21-20(22,23)18-6-5-14(11-24-18)17(26-7-9-30-10-8-26)12-25-19(27)16-4-2-1-3-15(16)13-31(28)29/h1-6,11,17H,7-10,12-13H2,(H,25,27)(H,28,29)
InChIKeySFNUNAQVWRZDRJ-UHFFFAOYSA-N
MW457.47 g/mol
LogP2.63
Rot. Bonds7

About [2-[[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]phenyl]methanesulfinic acid

[2-[[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]phenyl]methanesulfinic acid (PubChem CID 174755263) has the molecular formula C20H22F3N3O4S and a molecular weight of 457.47 g/mol. Its IUPAC name is [2-[[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[2-[[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]phenyl]methanesulfinic acid
PubChem CID174755263
Molecular FormulaC20H22F3N3O4S
Molecular Weight457.47 g/mol
Exact Mass457.13
IUPAC Name[2-[[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]phenyl]methanesulfinic acid
SMILESO=C(NCC(c1ccc(C(F)(F)F)nc1)N1CCOCC1)c1ccccc1CS(=O)O
InChIInChI=1S/C20H22F3N3O4S/c21-20(22,23)18-6-5-14(11-24-18)17(26-7-9-30-10-8-26)12-25-19(27)16-4-2-1-3-15(16)13-31(28)29/h1-6,11,17H,7-10,12-13H2,(H,25,27)(H,28,29)
InChIKeySFNUNAQVWRZDRJ-UHFFFAOYSA-N
XLogP2.63
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]benzamide;dihydrochloride
CID 119946956
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(phenoxymethyl)benzamide
CID 55331648
2-fluoro-N-(2-morpholin-4-yl-2-phenylethyl)pyridine-3-carboxamide
CID 91197833
2-fluoro-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzamide
CID 31460592
2-amino-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzamide;dihydrochloride
CID 119946754
N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylsulfanylbenzamide
CID 2460009
2-ethoxy-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzamide
CID 34949534
2-chloro-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]pyridine-3-carboxamide
CID 2313697
2-ethoxy-N-[(2R)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzamide
CID 34949540
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-fluorobenzamide
CID 7285686
N-[2-(3,3-difluoropyrrolidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide
CID 58227962
N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-2-(trifluoromethyl)benzamide
CID 39951261

Frequently Asked Questions

What is the IUPAC name of [2-[[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]phenyl]methanesulfinic acid?
The IUPAC name of [2-[[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]phenyl]methanesulfinic acid (CID 174755263) is [2-[[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]phenyl]methanesulfinic acid.
What is the SMILES notation for [2-[[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]phenyl]methanesulfinic acid?
The canonical SMILES for [2-[[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]phenyl]methanesulfinic acid is O=C(NCC(c1ccc(C(F)(F)F)nc1)N1CCOCC1)c1ccccc1CS(=O)O.
What is the InChIKey of [2-[[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]phenyl]methanesulfinic acid?
The InChIKey is SFNUNAQVWRZDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O4S/c21-20(22,23)18-6-5-14(11-24-18)17(26-7-9-30-10-8-26)12-25-19(27)16-4-2-1-3-15(16)13-31(28)29/h1-6,11,17H,7-10,12-13H2,(H,25,27)(H,28,29).
What are the key properties of [2-[[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]phenyl]methanesulfinic acid?
[2-[[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]phenyl]methanesulfinic acid has a molecular weight of 457.47 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174755263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).