6-tert-butylsulfonyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-3-amine

C15H22F3N3O2S — CID 133360515

IUPAC6-tert-butylsulfonyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-3-amine
SMILESCC(C)(C)S(=O)(=O)c1ccc(NC2CCN(CC(F)(F)F)C2)cn1
InChIInChI=1S/C15H22F3N3O2S/c1-14(2,3)24(22,23)13-5-4-11(8-19-13)20-12-6-7-21(9-12)10-15(16,17)18/h4-5,8,12,20H,6-7,9-10H2,1-3H3
InChIKeyJRMHUDKJHKIRDE-UHFFFAOYSA-N
MW365.42 g/mol
LogP2.70
Rot. Bonds4

About 6-tert-butylsulfonyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-3-amine

6-tert-butylsulfonyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-3-amine (PubChem CID 133360515) has the molecular formula C15H22F3N3O2S and a molecular weight of 365.42 g/mol. Its IUPAC name is 6-tert-butylsulfonyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-3-amine.

Molecular Properties

Compound Name6-tert-butylsulfonyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-3-amine
PubChem CID133360515
Molecular FormulaC15H22F3N3O2S
Molecular Weight365.42 g/mol
Exact Mass365.14
IUPAC Name6-tert-butylsulfonyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-3-amine
SMILESCC(C)(C)S(=O)(=O)c1ccc(NC2CCN(CC(F)(F)F)C2)cn1
InChIInChI=1S/C15H22F3N3O2S/c1-14(2,3)24(22,23)13-5-4-11(8-19-13)20-12-6-7-21(9-12)10-15(16,17)18/h4-5,8,12,20H,6-7,9-10H2,1-3H3
InChIKeyJRMHUDKJHKIRDE-UHFFFAOYSA-N
XLogP2.70
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butylsulfonyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-3-amine?
The IUPAC name of 6-tert-butylsulfonyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-3-amine (CID 133360515) is 6-tert-butylsulfonyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-3-amine.
What is the SMILES notation for 6-tert-butylsulfonyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-3-amine?
The canonical SMILES for 6-tert-butylsulfonyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-3-amine is CC(C)(C)S(=O)(=O)c1ccc(NC2CCN(CC(F)(F)F)C2)cn1.
What is the InChIKey of 6-tert-butylsulfonyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-3-amine?
The InChIKey is JRMHUDKJHKIRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O2S/c1-14(2,3)24(22,23)13-5-4-11(8-19-13)20-12-6-7-21(9-12)10-15(16,17)18/h4-5,8,12,20H,6-7,9-10H2,1-3H3.
What are the key properties of 6-tert-butylsulfonyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-3-amine?
6-tert-butylsulfonyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-3-amine has a molecular weight of 365.42 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylsulfonyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-3-amine is sourced from PubChem (CID 133360515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).