N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide

C21H19ClF6N2O4S — CID 43872812

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cc1Cl
InChIInChI=1S/C21H19ClF6N2O4S/c1-34-18-3-2-16(11-17(18)22)35(32,33)30-6-4-12(5-7-30)19(31)29-15-9-13(20(23,24)25)8-14(10-15)21(26,27)28/h2-3,8-12H,4-7H2,1H3,(H,29,31)
InChIKeyOZRSHBFOTSBMCT-UHFFFAOYSA-N
MW544.90 g/mol
LogP5.43
Rot. Bonds5

About N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 43872812) has the molecular formula C21H19ClF6N2O4S and a molecular weight of 544.90 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID43872812
Molecular FormulaC21H19ClF6N2O4S
Molecular Weight544.90 g/mol
Exact Mass544.07
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cc1Cl
InChIInChI=1S/C21H19ClF6N2O4S/c1-34-18-3-2-16(11-17(18)22)35(32,33)30-6-4-12(5-7-30)19(31)29-15-9-13(20(23,24)25)8-14(10-15)21(26,27)28/h2-3,8-12H,4-7H2,1H3,(H,29,31)
InChIKeyOZRSHBFOTSBMCT-UHFFFAOYSA-N
XLogP5.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.90
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3,5-dimethylphenyl)piperidine-4-carboxamide
CID 126363125
N-(3-chloro-4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 26735843
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 1243579
(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 94861582
N-(3-chloro-4-methoxyphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1075521
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 126397163
N-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1088320
1-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperidine-4-carboxamide
CID 1072838
N-(3-chloro-4-methoxyphenyl)-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 2992364
(3S)-N-(3-chloro-4-methoxyphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 126398535
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide
CID 126364089
N-[3,5-bis(trifluoromethyl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 24603263

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide (CID 43872812) is N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide is COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cc1Cl.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is OZRSHBFOTSBMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF6N2O4S/c1-34-18-3-2-16(11-17(18)22)35(32,33)30-6-4-12(5-7-30)19(31)29-15-9-13(20(23,24)25)8-14(10-15)21(26,27)28/h2-3,8-12H,4-7H2,1H3,(H,29,31).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 544.90 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 43872812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).