(3-methoxyphenyl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

C21H21ClF3NO5S — CID 42983013

IUPAC(3-methoxyphenyl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCOc1cccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C21H21ClF3NO5S/c1-30-16-4-2-3-14(11-16)13-31-20(27)15-7-9-26(10-8-15)32(28,29)17-5-6-19(22)18(12-17)21(23,24)25/h2-6,11-12,15H,7-10,13H2,1H3
InChIKeyVEAKCFRQZFUADY-UHFFFAOYSA-N
MW491.92 g/mol
LogP4.51
Rot. Bonds6

About (3-methoxyphenyl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

(3-methoxyphenyl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 42983013) has the molecular formula C21H21ClF3NO5S and a molecular weight of 491.92 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID42983013
Molecular FormulaC21H21ClF3NO5S
Molecular Weight491.92 g/mol
Exact Mass491.08
IUPAC Name(3-methoxyphenyl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCOc1cccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C21H21ClF3NO5S/c1-30-16-4-2-3-14(11-16)13-31-20(27)15-7-9-26(10-8-15)32(28,29)17-5-6-19(22)18(12-17)21(23,24)25/h2-6,11-12,15H,7-10,13H2,1H3
InChIKeyVEAKCFRQZFUADY-UHFFFAOYSA-N
XLogP4.51
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.92
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methoxyphenyl)methyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 25310532
(3-chlorophenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46791128
(3-methoxyphenyl)methyl 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
CID 27026066
(3-methoxyphenyl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46545357
(3-methoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 55414190
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)sulfonylpiperidine
CID 90592088
(7-methyl-2-oxochromen-4-yl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 2484224
2-(3-ethylphenoxy)ethyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 55309409
(3-fluorophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 16541300
(2-chlorophenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46791129
[2-(furan-2-ylmethylamino)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 24981185
[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 119963752

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of (3-methoxyphenyl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (CID 42983013) is (3-methoxyphenyl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (3-methoxyphenyl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (3-methoxyphenyl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is COc1cccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of (3-methoxyphenyl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is VEAKCFRQZFUADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO5S/c1-30-16-4-2-3-14(11-16)13-31-20(27)15-7-9-26(10-8-15)32(28,29)17-5-6-19(22)18(12-17)21(23,24)25/h2-6,11-12,15H,7-10,13H2,1H3.
What are the key properties of (3-methoxyphenyl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
(3-methoxyphenyl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 491.92 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 42983013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).