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

C21H20F6N2O3S — CID 43872799

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C21H20F6N2O3S/c1-13-4-6-18(7-5-13)33(31,32)29-8-2-3-14(12-29)19(30)28-17-10-15(20(22,23)24)9-16(11-17)21(25,26)27/h4-7,9-11,14H,2-3,8,12H2,1H3,(H,28,30)
InChIKeyKXGPMYSBXKTOCY-UHFFFAOYSA-N
MW494.46 g/mol
LogP5.07
Rot. Bonds4

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

N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 43872799) has the molecular formula C21H20F6N2O3S and a molecular weight of 494.46 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID43872799
Molecular FormulaC21H20F6N2O3S
Molecular Weight494.46 g/mol
Exact Mass494.11
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C21H20F6N2O3S/c1-13-4-6-18(7-5-13)33(31,32)29-8-2-3-14(12-29)19(30)28-17-10-15(20(22,23)24)9-16(11-17)21(25,26)27/h4-7,9-11,14H,2-3,8,12H2,1H3,(H,28,30)
InChIKeyKXGPMYSBXKTOCY-UHFFFAOYSA-N
XLogP5.07
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.46
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43872831
(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 94861582
(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-naphthalen-2-ylsulfonylpiperidine-3-carboxamide
CID 94861578
(3R)-1-(4-methylphenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100664460
(3R)-1-(4-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 40639334
(3R)-N-(3-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078458
1-(4-methylphenyl)sulfonyl-N-(4-sulfamoylphenyl)piperidine-3-carboxamide
CID 16863432
(3S)-N-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078601
(3S)-N-(4-cyclohexylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1455619
N-(3-bromophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863431
(3S)-1-(4-methoxyphenyl)sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 1081613
N-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3151854

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 43872799) is N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is KXGPMYSBXKTOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N2O3S/c1-13-4-6-18(7-5-13)33(31,32)29-8-2-3-14(12-29)19(30)28-17-10-15(20(22,23)24)9-16(11-17)21(25,26)27/h4-7,9-11,14H,2-3,8,12H2,1H3,(H,28,30).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 494.46 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 43872799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).