1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidin-3-amine

C18H24F3N7O2S — CID 130230715

IUPAC1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidin-3-amine
SMILESCS(=O)(=O)c1c(C(F)(F)F)ccc(N2CCC(N3CCC(N)C3)CC2)c1-c1nn[nH]n1
InChIInChI=1S/C18H24F3N7O2S/c1-31(29,30)16-13(18(19,20)21)2-3-14(15(16)17-23-25-26-24-17)27-8-5-12(6-9-27)28-7-4-11(22)10-28/h2-3,11-12H,4-10,22H2,1H3,(H,23,24,25,26)
InChIKeyOKCKULBYBAKUEB-UHFFFAOYSA-N
MW459.50 g/mol
LogP1.29
Rot. Bonds4

About 1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidin-3-amine

1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidin-3-amine (PubChem CID 130230715) has the molecular formula C18H24F3N7O2S and a molecular weight of 459.50 g/mol. Its IUPAC name is 1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidin-3-amine
PubChem CID130230715
Molecular FormulaC18H24F3N7O2S
Molecular Weight459.50 g/mol
Exact Mass459.17
IUPAC Name1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidin-3-amine
SMILESCS(=O)(=O)c1c(C(F)(F)F)ccc(N2CCC(N3CCC(N)C3)CC2)c1-c1nn[nH]n1
InChIInChI=1S/C18H24F3N7O2S/c1-31(29,30)16-13(18(19,20)21)2-3-14(15(16)17-23-25-26-24-17)27-8-5-12(6-9-27)28-7-4-11(22)10-28/h2-3,11-12H,4-10,22H2,1H3,(H,23,24,25,26)
InChIKeyOKCKULBYBAKUEB-UHFFFAOYSA-N
XLogP1.29
TPSA121.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidin-3-amine?
The IUPAC name of 1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidin-3-amine (CID 130230715) is 1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidin-3-amine.
What is the SMILES notation for 1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidin-3-amine?
The canonical SMILES for 1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidin-3-amine is CS(=O)(=O)c1c(C(F)(F)F)ccc(N2CCC(N3CCC(N)C3)CC2)c1-c1nn[nH]n1.
What is the InChIKey of 1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidin-3-amine?
The InChIKey is OKCKULBYBAKUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N7O2S/c1-31(29,30)16-13(18(19,20)21)2-3-14(15(16)17-23-25-26-24-17)27-8-5-12(6-9-27)28-7-4-11(22)10-28/h2-3,11-12H,4-10,22H2,1H3,(H,23,24,25,26).
What are the key properties of 1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidin-3-amine?
1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidin-3-amine has a molecular weight of 459.50 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidin-3-amine is sourced from PubChem (CID 130230715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).