4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-(morpholine-4-carbonyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C25H27F3N4O6S — CID 134085235

IUPAC4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-(morpholine-4-carbonyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)C(C(=O)N2CCOCC2)C1
InChIInChI=1S/C25H27F3N4O6S/c26-25(27,28)18-1-3-19(4-2-18)29-24(34)31-8-9-32(21(16-31)23(33)30-10-13-37-14-11-30)39(35,36)20-5-6-22-17(15-20)7-12-38-22/h1-6,15,21H,7-14,16H2,(H,29,34)
InChIKeySITIBNVXOSIJOJ-UHFFFAOYSA-N
MW568.57 g/mol
LogP2.41
Rot. Bonds4

About 4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-(morpholine-4-carbonyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-(morpholine-4-carbonyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 134085235) has the molecular formula C25H27F3N4O6S and a molecular weight of 568.57 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-(morpholine-4-carbonyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-(morpholine-4-carbonyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID134085235
Molecular FormulaC25H27F3N4O6S
Molecular Weight568.57 g/mol
Exact Mass568.16
IUPAC Name4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-(morpholine-4-carbonyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)C(C(=O)N2CCOCC2)C1
InChIInChI=1S/C25H27F3N4O6S/c26-25(27,28)18-1-3-19(4-2-18)29-24(34)31-8-9-32(21(16-31)23(33)30-10-13-37-14-11-30)39(35,36)20-5-6-22-17(15-20)7-12-38-22/h1-6,15,21H,7-14,16H2,(H,29,34)
InChIKeySITIBNVXOSIJOJ-UHFFFAOYSA-N
XLogP2.41
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.57
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-3-(4-phenylpiperazine-1-carbonyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 134085125
[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51294863
1-N-(4-methylphenyl)-3-N-(oxolan-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 134085134
N-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]morpholine-4-carboxamide
CID 110352396
(3S,4S)-1-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122075811
4-morpholin-4-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 17391128
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3,4-diol
CID 106672599
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 30261349
1-(4-acetamidophenyl)sulfonyl-4-acetyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25057106
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide
CID 2440835
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-(2,2,2-trifluoroethoxy)azetidine
CID 121175640
3-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43361535

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-(morpholine-4-carbonyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-(morpholine-4-carbonyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 134085235) is 4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-(morpholine-4-carbonyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-(morpholine-4-carbonyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-(morpholine-4-carbonyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)C(C(=O)N2CCOCC2)C1.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-(morpholine-4-carbonyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is SITIBNVXOSIJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O6S/c26-25(27,28)18-1-3-19(4-2-18)29-24(34)31-8-9-32(21(16-31)23(33)30-10-13-37-14-11-30)39(35,36)20-5-6-22-17(15-20)7-12-38-22/h1-6,15,21H,7-14,16H2,(H,29,34).
What are the key properties of 4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-(morpholine-4-carbonyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-(morpholine-4-carbonyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 568.57 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-(morpholine-4-carbonyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 134085235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).