1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide

C25H23F4N3O5S — CID 46351664

IUPAC1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
SMILESCc1noc(/C=C/c2ccccc2F)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C25H23F4N3O5S/c1-16-23(22(37-31-16)11-6-17-4-2-3-5-21(17)26)38(34,35)32-14-12-18(13-15-32)24(33)30-19-7-9-20(10-8-19)36-25(27,28)29/h2-11,18H,12-15H2,1H3,(H,30,33)/b11-6+
InChIKeyRJWUARSMAAGDIP-IZZDOVSWSA-N
MW553.53 g/mol
LogP5.23
Rot. Bonds7

About 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide

1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide (PubChem CID 46351664) has the molecular formula C25H23F4N3O5S and a molecular weight of 553.53 g/mol. Its IUPAC name is 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
PubChem CID46351664
Molecular FormulaC25H23F4N3O5S
Molecular Weight553.53 g/mol
Exact Mass553.13
IUPAC Name1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
SMILESCc1noc(/C=C/c2ccccc2F)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C25H23F4N3O5S/c1-16-23(22(37-31-16)11-6-17-4-2-3-5-21(17)26)38(34,35)32-14-12-18(13-15-32)24(33)30-19-7-9-20(10-8-19)36-25(27,28)29/h2-11,18H,12-15H2,1H3,(H,30,33)/b11-6+
InChIKeyRJWUARSMAAGDIP-IZZDOVSWSA-N
XLogP5.23
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-methylphenyl)piperidine-4-carboxamide
CID 20969669
N-(2,4-dimethoxyphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 46351547
N-[3-(dimethylamino)-4-methylphenyl]-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 46351681
1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 46351815
1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 22576712
N-(5-chloro-2-methylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 46351569
1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(3-methylbutyl)piperidine-4-carboxamide
CID 46351618
1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 46351635
1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 92892672
1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-4-carboxamide
CID 46351689
1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 22576729
N-ethyl-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 22576724

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide (CID 46351664) is 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide is Cc1noc(/C=C/c2ccccc2F)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
The InChIKey is RJWUARSMAAGDIP-IZZDOVSWSA-N. The full InChI is InChI=1S/C25H23F4N3O5S/c1-16-23(22(37-31-16)11-6-17-4-2-3-5-21(17)26)38(34,35)32-14-12-18(13-15-32)24(33)30-19-7-9-20(10-8-19)36-25(27,28)29/h2-11,18H,12-15H2,1H3,(H,30,33)/b11-6+.
What are the key properties of 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide has a molecular weight of 553.53 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 46351664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).