N-(3,4-dihydro-2H-chromen-3-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide

C22H23F3N2O4S — CID 42961004

IUPACN-(3,4-dihydro-2H-chromen-3-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(NC1COc2ccccc2C1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H23F3N2O4S/c23-22(24,25)17-5-3-6-19(13-17)32(29,30)27-10-8-15(9-11-27)21(28)26-18-12-16-4-1-2-7-20(16)31-14-18/h1-7,13,15,18H,8-12,14H2,(H,26,28)
InChIKeyXUUJKAKOBXZQOI-UHFFFAOYSA-N
MW468.50 g/mol
LogP3.23
Rot. Bonds4

About N-(3,4-dihydro-2H-chromen-3-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide

N-(3,4-dihydro-2H-chromen-3-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 42961004) has the molecular formula C22H23F3N2O4S and a molecular weight of 468.50 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-3-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-3-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID42961004
Molecular FormulaC22H23F3N2O4S
Molecular Weight468.50 g/mol
Exact Mass468.13
IUPAC NameN-(3,4-dihydro-2H-chromen-3-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(NC1COc2ccccc2C1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H23F3N2O4S/c23-22(24,25)17-5-3-6-19(13-17)32(29,30)27-10-8-15(9-11-27)21(28)26-18-12-16-4-1-2-7-20(16)31-14-18/h1-7,13,15,18H,8-12,14H2,(H,26,28)
InChIKeyXUUJKAKOBXZQOI-UHFFFAOYSA-N
XLogP3.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-3-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-chromen-3-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide (CID 42961004) is N-(3,4-dihydro-2H-chromen-3-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-3-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-3-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide is O=C(NC1COc2ccccc2C1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-3-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is XUUJKAKOBXZQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O4S/c23-22(24,25)17-5-3-6-19(13-17)32(29,30)27-10-8-15(9-11-27)21(28)26-18-12-16-4-1-2-7-20(16)31-14-18/h1-7,13,15,18H,8-12,14H2,(H,26,28).
What are the key properties of N-(3,4-dihydro-2H-chromen-3-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
N-(3,4-dihydro-2H-chromen-3-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 468.50 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-3-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 42961004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).