ethyl 4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxylate;hydrochloride

C21H23ClF3NO6S — CID 46938824

IUPACethyl 4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCNCC1.Cl
InChIInChI=1S/C21H22F3NO6S.ClH/c1-2-29-19(26)20(11-13-25-14-12-20)32(27,28)18-9-7-16(8-10-18)30-15-3-5-17(6-4-15)31-21(22,23)24;/h3-10,25H,2,11-14H2,1H3;1H
InChIKeyVMZWPGOOCMURRC-UHFFFAOYSA-N
MW509.93 g/mol
LogP4.26
Rot. Bonds7

About ethyl 4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxylate;hydrochloride

ethyl 4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxylate;hydrochloride (PubChem CID 46938824) has the molecular formula C21H23ClF3NO6S and a molecular weight of 509.93 g/mol. Its IUPAC name is ethyl 4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxylate;hydrochloride
PubChem CID46938824
Molecular FormulaC21H23ClF3NO6S
Molecular Weight509.93 g/mol
Exact Mass509.09
IUPAC Nameethyl 4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCNCC1.Cl
InChIInChI=1S/C21H22F3NO6S.ClH/c1-2-29-19(26)20(11-13-25-14-12-20)32(27,28)18-9-7-16(8-10-18)30-15-3-5-17(6-4-15)31-21(22,23)24;/h3-10,25H,2,11-14H2,1H3;1H
InChIKeyVMZWPGOOCMURRC-UHFFFAOYSA-N
XLogP4.26
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.93
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-hydroxy-2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;sulfuric acid
CID 70091600
N-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide
CID 22485386
1-carbamothioyl-N-hydroxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide
CID 142028448
ethyl 1-ethyl-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 11132010
N-hydroxy-3-[3-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-8-azaspiro[4.5]decane-3-carboxamide
CID 118179839
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide
CID 10938505
4-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 142013636
ethyl 4-[4-(4-propan-2-ylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate
CID 46939656
4-[4-[4-(difluoromethylsulfanyl)phenoxy]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide;hydrochloride
CID 158016230
3-[3-chloro-4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-N-hydroxy-8-azaspiro[4.5]decane-3-carboxamide
CID 118179865
N-(methylcarbamoyl)-8-propyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-8-azaspiro[4.5]decane-3-carboxamide
CID 118233731
1-benzoyl-N-hydroxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide
CID 22707809

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxylate;hydrochloride (CID 46938824) is ethyl 4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxylate;hydrochloride is CCOC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCNCC1.Cl.
What is the InChIKey of ethyl 4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxylate;hydrochloride?
The InChIKey is VMZWPGOOCMURRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO6S.ClH/c1-2-29-19(26)20(11-13-25-14-12-20)32(27,28)18-9-7-16(8-10-18)30-15-3-5-17(6-4-15)31-21(22,23)24;/h3-10,25H,2,11-14H2,1H3;1H.
What are the key properties of ethyl 4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxylate;hydrochloride?
ethyl 4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxylate;hydrochloride has a molecular weight of 509.93 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 46938824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).