N-[2-[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]ethyl]adamantane-1-carboxamide

C24H31F3N2O3S — CID 69082790

IUPACN-[2-[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]ethyl]adamantane-1-carboxamide
SMILESO=C(NCCC1CCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H31F3N2O3S/c25-24(26,27)19-3-5-21(6-4-19)33(31,32)29-9-1-2-20(29)7-8-28-22(30)23-13-16-10-17(14-23)12-18(11-16)15-23/h3-6,16-18,20H,1-2,7-15H2,(H,28,30)
InChIKeyKMXKRMPZSYRRMX-UHFFFAOYSA-N
MW484.58 g/mol
LogP4.58
Rot. Bonds6

About N-[2-[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]ethyl]adamantane-1-carboxamide

N-[2-[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]ethyl]adamantane-1-carboxamide (PubChem CID 69082790) has the molecular formula C24H31F3N2O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is N-[2-[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]ethyl]adamantane-1-carboxamide
PubChem CID69082790
Molecular FormulaC24H31F3N2O3S
Molecular Weight484.58 g/mol
Exact Mass484.20
IUPAC NameN-[2-[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]ethyl]adamantane-1-carboxamide
SMILESO=C(NCCC1CCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H31F3N2O3S/c25-24(26,27)19-3-5-21(6-4-19)33(31,32)29-9-1-2-20(29)7-8-28-22(30)23-13-16-10-17(14-23)12-18(11-16)15-23/h3-6,16-18,20H,1-2,7-15H2,(H,28,30)
InChIKeyKMXKRMPZSYRRMX-UHFFFAOYSA-N
XLogP4.58
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]adamantane-1-carboxamide
CID 42634675
N-[[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]adamantane-1-carboxamide
CID 69081431
[(2S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 174971358
N-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 16829927
N-[[1-(3-aminophenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide
CID 70266978
1-tert-butyl-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea
CID 7280389
2-[4-[(2R)-2-[(2-chloroprop-2-enylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146210877
[1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
CID 135125504
N-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(2-hydroxyethyl)oxamide
CID 16822634
N-(1-adamantyl)-2-[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]acetamide
CID 69085659
N-[[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidin-2-yl]methyl]adamantane-1-carboxamide
CID 69080854
1-[4-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 178107657

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]ethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]ethyl]adamantane-1-carboxamide (CID 69082790) is N-[2-[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]ethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]ethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]ethyl]adamantane-1-carboxamide is O=C(NCCC1CCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]ethyl]adamantane-1-carboxamide?
The InChIKey is KMXKRMPZSYRRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N2O3S/c25-24(26,27)19-3-5-21(6-4-19)33(31,32)29-9-1-2-20(29)7-8-28-22(30)23-13-16-10-17(14-23)12-18(11-16)15-23/h3-6,16-18,20H,1-2,7-15H2,(H,28,30).
What are the key properties of N-[2-[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]ethyl]adamantane-1-carboxamide?
N-[2-[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]ethyl]adamantane-1-carboxamide has a molecular weight of 484.58 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 69082790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).