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

C22H22F6N2O5S — CID 94861582

IUPAC(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1OC
InChIInChI=1S/C22H22F6N2O5S/c1-34-18-6-5-17(11-19(18)35-2)36(32,33)30-7-3-4-13(12-30)20(31)29-16-9-14(21(23,24)25)8-15(10-16)22(26,27)28/h5-6,8-11,13H,3-4,7,12H2,1-2H3,(H,29,31)/t13-/m1/s1
InChIKeyUWCFLMNZAPRYDM-CYBMUJFWSA-N
MW540.48 g/mol
LogP4.78
Rot. Bonds6

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

(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 94861582) has the molecular formula C22H22F6N2O5S and a molecular weight of 540.48 g/mol. Its IUPAC name is (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID94861582
Molecular FormulaC22H22F6N2O5S
Molecular Weight540.48 g/mol
Exact Mass540.12
IUPAC Name(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1OC
InChIInChI=1S/C22H22F6N2O5S/c1-34-18-6-5-17(11-19(18)35-2)36(32,33)30-7-3-4-13(12-30)20(31)29-16-9-14(21(23,24)25)8-15(10-16)22(26,27)28/h5-6,8-11,13H,3-4,7,12H2,1-2H3,(H,29,31)/t13-/m1/s1
InChIKeyUWCFLMNZAPRYDM-CYBMUJFWSA-N
XLogP4.78
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.48
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43872831
N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43872907
N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 43872799
(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 94861598
N-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 5201160
(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-naphthalen-2-ylsulfonylpiperidine-3-carboxamide
CID 94861578
N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 43872812
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 6490713
(3R)-N-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 26690986
(3S)-N-tert-butyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 7453401
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 126397163
N-cyclopropyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 6457392

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide (CID 94861582) is (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1OC.
What is the InChIKey of (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is UWCFLMNZAPRYDM-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H22F6N2O5S/c1-34-18-6-5-17(11-19(18)35-2)36(32,33)30-7-3-4-13(12-30)20(31)29-16-9-14(21(23,24)25)8-15(10-16)22(26,27)28/h5-6,8-11,13H,3-4,7,12H2,1-2H3,(H,29,31)/t13-/m1/s1.
What are the key properties of (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide?
(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 540.48 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 94861582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).