1-[1-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-amine

C19H24F3N5O3S — CID 123665762

IUPAC1-[1-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-amine
SMILESCS(=O)(=O)c1ccc(NC2CCN(C3CCN(c4noc(C(F)F)n4)CC3)C2)c(F)c1
InChIInChI=1S/C19H24F3N5O3S/c1-31(28,29)14-2-3-16(15(20)10-14)23-12-4-7-27(11-12)13-5-8-26(9-6-13)19-24-18(17(21)22)30-25-19/h2-3,10,12-13,17,23H,4-9,11H2,1H3
InChIKeyOAAJPKWPISKGNN-UHFFFAOYSA-N
MW459.49 g/mol
LogP2.70
Rot. Bonds6

About 1-[1-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-amine

1-[1-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-amine (PubChem CID 123665762) has the molecular formula C19H24F3N5O3S and a molecular weight of 459.49 g/mol. Its IUPAC name is 1-[1-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[1-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-amine
PubChem CID123665762
Molecular FormulaC19H24F3N5O3S
Molecular Weight459.49 g/mol
Exact Mass459.16
IUPAC Name1-[1-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-amine
SMILESCS(=O)(=O)c1ccc(NC2CCN(C3CCN(c4noc(C(F)F)n4)CC3)C2)c(F)c1
InChIInChI=1S/C19H24F3N5O3S/c1-31(28,29)14-2-3-16(15(20)10-14)23-12-4-7-27(11-12)13-5-8-26(9-6-13)19-24-18(17(21)22)30-25-19/h2-3,10,12-13,17,23H,4-9,11H2,1H3
InChIKeyOAAJPKWPISKGNN-UHFFFAOYSA-N
XLogP2.70
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3S)-1-[1-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
CID 160824445
1-cyclopropyl-N-(2,4-difluorophenyl)pyrrolidin-3-amine
CID 55139840
(3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one
CID 54670344
(3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
CID 160916154
(3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one
CID 54670343
(3S)-3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]piperidin-2-one
CID 56941649
(3R)-3-(2,5-difluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]pyrrolidin-2-one
CID 56942669
1-cyclopentyl-N-(2-methylsulfonylphenyl)pyrrolidin-3-amine
CID 71871132
3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one
CID 67470544
3-[(1-cyclopropylpyrrolidin-3-yl)amino]-N,4-dimethylbenzenesulfonamide
CID 62981480
N-[2,4-bis(methylsulfonyl)phenyl]-1-methylpiperidin-4-amine
CID 51074560
(3S)-1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)piperidin-2-one
CID 71557642

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-amine?
The IUPAC name of 1-[1-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-amine (CID 123665762) is 1-[1-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-amine.
What is the SMILES notation for 1-[1-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-amine?
The canonical SMILES for 1-[1-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-amine is CS(=O)(=O)c1ccc(NC2CCN(C3CCN(c4noc(C(F)F)n4)CC3)C2)c(F)c1.
What is the InChIKey of 1-[1-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-amine?
The InChIKey is OAAJPKWPISKGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5O3S/c1-31(28,29)14-2-3-16(15(20)10-14)23-12-4-7-27(11-12)13-5-8-26(9-6-13)19-24-18(17(21)22)30-25-19/h2-3,10,12-13,17,23H,4-9,11H2,1H3.
What are the key properties of 1-[1-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-amine?
1-[1-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-amine has a molecular weight of 459.49 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-amine is sourced from PubChem (CID 123665762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).