N-(oxan-2-yloxy)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfinylbenzamide

C24H27F3N2O5S — CID 142096192

IUPACN-(oxan-2-yloxy)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfinylbenzamide
SMILESO=C(NOC1CCCCO1)c1ccccc1S(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H27F3N2O5S/c25-24(26,27)17-8-10-18(11-9-17)33-19-12-14-29(15-13-19)35(31)21-6-2-1-5-20(21)23(30)28-34-22-7-3-4-16-32-22/h1-2,5-6,8-11,19,22H,3-4,7,12-16H2,(H,28,30)
InChIKeyGOAJPQZRQPCKRR-UHFFFAOYSA-N
MW512.55 g/mol
LogP4.46
Rot. Bonds7

About N-(oxan-2-yloxy)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfinylbenzamide

N-(oxan-2-yloxy)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfinylbenzamide (PubChem CID 142096192) has the molecular formula C24H27F3N2O5S and a molecular weight of 512.55 g/mol. Its IUPAC name is N-(oxan-2-yloxy)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfinylbenzamide.

Molecular Properties

Compound NameN-(oxan-2-yloxy)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfinylbenzamide
PubChem CID142096192
Molecular FormulaC24H27F3N2O5S
Molecular Weight512.55 g/mol
Exact Mass512.16
IUPAC NameN-(oxan-2-yloxy)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfinylbenzamide
SMILESO=C(NOC1CCCCO1)c1ccccc1S(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H27F3N2O5S/c25-24(26,27)17-8-10-18(11-9-17)33-19-12-14-29(15-13-19)35(31)21-6-2-1-5-20(21)23(30)28-34-22-7-3-4-16-32-22/h1-2,5-6,8-11,19,22H,3-4,7,12-16H2,(H,28,30)
InChIKeyGOAJPQZRQPCKRR-UHFFFAOYSA-N
XLogP4.46
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;N-(oxan-2-yloxy)-2-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylbenzamide
CID 142096208
3-(hydroxymethyl)-2-methoxy-N-(oxan-2-yloxy)-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzamide
CID 21061219
N-(oxan-2-yloxy)-2-phenoxybenzamide
CID 60612521
2-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-N-(oxan-2-yloxy)benzamide
CID 20613339
N-[2-(oxan-2-yloxycarbamoyl)phenyl]thiophene-2-carboxamide
CID 60613224
2-(4-chlorobenzoyl)-N-[(2S)-oxan-2-yl]oxybenzamide
CID 52828045
2-hydroxy-N-(oxan-2-yloxy)-2-[2-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylphenyl]propanamide
CID 20613392
N-(oxan-2-yloxy)-4-[4-[[4-(trifluoromethyl)phenyl]methoxymethyl]piperidin-1-yl]sulfinyloxane-4-carboxamide
CID 143045211
ethane;[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate
CID 159079066
2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzoic acid
CID 20613333
2,4-difluoro-N-[(2R)-oxan-2-yl]oxybenzamide
CID 94817259
4-chloro-N-(oxan-2-yloxy)benzamide
CID 51103118

Frequently Asked Questions

What is the IUPAC name of N-(oxan-2-yloxy)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfinylbenzamide?
The IUPAC name of N-(oxan-2-yloxy)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfinylbenzamide (CID 142096192) is N-(oxan-2-yloxy)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfinylbenzamide.
What is the SMILES notation for N-(oxan-2-yloxy)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfinylbenzamide?
The canonical SMILES for N-(oxan-2-yloxy)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfinylbenzamide is O=C(NOC1CCCCO1)c1ccccc1S(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-(oxan-2-yloxy)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfinylbenzamide?
The InChIKey is GOAJPQZRQPCKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O5S/c25-24(26,27)17-8-10-18(11-9-17)33-19-12-14-29(15-13-19)35(31)21-6-2-1-5-20(21)23(30)28-34-22-7-3-4-16-32-22/h1-2,5-6,8-11,19,22H,3-4,7,12-16H2,(H,28,30).
What are the key properties of N-(oxan-2-yloxy)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfinylbenzamide?
N-(oxan-2-yloxy)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfinylbenzamide has a molecular weight of 512.55 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-2-yloxy)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfinylbenzamide is sourced from PubChem (CID 142096192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).