(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carboxamide

C21H19F7N2O4S — CID 94861598

IUPAC(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H19F7N2O4S/c1-34-17-5-4-15(22)10-18(17)35(32,33)30-6-2-3-12(11-30)19(31)29-16-8-13(20(23,24)25)7-14(9-16)21(26,27)28/h4-5,7-10,12H,2-3,6,11H2,1H3,(H,29,31)/t12-/m1/s1
InChIKeyBETWAWZYYVDLBW-GFCCVEGCSA-N
MW528.45 g/mol
LogP4.91
Rot. Bonds5

About (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carboxamide

(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 94861598) has the molecular formula C21H19F7N2O4S and a molecular weight of 528.45 g/mol. Its IUPAC name is (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID94861598
Molecular FormulaC21H19F7N2O4S
Molecular Weight528.45 g/mol
Exact Mass528.10
IUPAC Name(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H19F7N2O4S/c1-34-17-5-4-15(22)10-18(17)35(32,33)30-6-2-3-12(11-30)19(31)29-16-8-13(20(23,24)25)7-14(9-16)21(26,27)28/h4-5,7-10,12H,2-3,6,11H2,1H3,(H,29,31)/t12-/m1/s1
InChIKeyBETWAWZYYVDLBW-GFCCVEGCSA-N
XLogP4.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.45
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43872907
(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 94861582
N-(2,5-difluorophenyl)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43872989
(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carbohydrazide
CID 125043565
(3R)-N-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 126396882
N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43872831
N-(3-cyanophenyl)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 133163619
(3R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-3-carboxamide
CID 28550561
methyl 5-[[(3R)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 28550818
(3S)-N-(2,4-difluorophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 126397123
N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 43872799
(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
CID 30401696

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carboxamide (CID 94861598) is (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is BETWAWZYYVDLBW-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19F7N2O4S/c1-34-17-5-4-15(22)10-18(17)35(32,33)30-6-2-3-12(11-30)19(31)29-16-8-13(20(23,24)25)7-14(9-16)21(26,27)28/h4-5,7-10,12H,2-3,6,11H2,1H3,(H,29,31)/t12-/m1/s1.
What are the key properties of (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 528.45 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 94861598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).