1-[3-[(3R)-1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1-methylpyrazol-5-yl]-N,N-dimethylmethanamine

C19H27FN4O2S — CID 92623829

IUPAC1-[3-[(3R)-1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1-methylpyrazol-5-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cc([C@@H]2CCCN(S(=O)(=O)Cc3ccc(F)cc3)C2)nn1C
InChIInChI=1S/C19H27FN4O2S/c1-22(2)13-18-11-19(21-23(18)3)16-5-4-10-24(12-16)27(25,26)14-15-6-8-17(20)9-7-15/h6-9,11,16H,4-5,10,12-14H2,1-3H3/t16-/m1/s1
InChIKeyYEXWUMWWRCRNDF-MRXNPFEDSA-N
MW394.52 g/mol
LogP2.33
Rot. Bonds6

About 1-[3-[(3R)-1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1-methylpyrazol-5-yl]-N,N-dimethylmethanamine

1-[3-[(3R)-1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1-methylpyrazol-5-yl]-N,N-dimethylmethanamine (PubChem CID 92623829) has the molecular formula C19H27FN4O2S and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[3-[(3R)-1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1-methylpyrazol-5-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[3-[(3R)-1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1-methylpyrazol-5-yl]-N,N-dimethylmethanamine
PubChem CID92623829
Molecular FormulaC19H27FN4O2S
Molecular Weight394.52 g/mol
Exact Mass394.18
IUPAC Name1-[3-[(3R)-1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1-methylpyrazol-5-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cc([C@@H]2CCCN(S(=O)(=O)Cc3ccc(F)cc3)C2)nn1C
InChIInChI=1S/C19H27FN4O2S/c1-22(2)13-18-11-19(21-23(18)3)16-5-4-10-24(12-16)27(25,26)14-15-6-8-17(20)9-7-15/h6-9,11,16H,4-5,10,12-14H2,1-3H3/t16-/m1/s1
InChIKeyYEXWUMWWRCRNDF-MRXNPFEDSA-N
XLogP2.33
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R)-1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1-methylpyrazol-5-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[3-[(3R)-1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1-methylpyrazol-5-yl]-N,N-dimethylmethanamine (CID 92623829) is 1-[3-[(3R)-1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1-methylpyrazol-5-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[3-[(3R)-1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1-methylpyrazol-5-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[3-[(3R)-1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1-methylpyrazol-5-yl]-N,N-dimethylmethanamine is CN(C)Cc1cc([C@@H]2CCCN(S(=O)(=O)Cc3ccc(F)cc3)C2)nn1C.
What is the InChIKey of 1-[3-[(3R)-1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1-methylpyrazol-5-yl]-N,N-dimethylmethanamine?
The InChIKey is YEXWUMWWRCRNDF-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H27FN4O2S/c1-22(2)13-18-11-19(21-23(18)3)16-5-4-10-24(12-16)27(25,26)14-15-6-8-17(20)9-7-15/h6-9,11,16H,4-5,10,12-14H2,1-3H3/t16-/m1/s1.
What are the key properties of 1-[3-[(3R)-1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1-methylpyrazol-5-yl]-N,N-dimethylmethanamine?
1-[3-[(3R)-1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1-methylpyrazol-5-yl]-N,N-dimethylmethanamine has a molecular weight of 394.52 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R)-1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1-methylpyrazol-5-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 92623829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).