1,3-difluoropropan-2-yl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate

C23H29F2N3O4S — CID 25101691

IUPAC1,3-difluoropropan-2-yl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate
SMILESCN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)nc1)C1CCN(C(=O)OC(CF)CF)CC1
InChIInChI=1S/C23H29F2N3O4S/c1-27(19-9-11-28(12-10-19)23(29)32-20(13-24)14-25)16-17-3-8-22(26-15-17)18-4-6-21(7-5-18)33(2,30)31/h3-8,15,19-20H,9-14,16H2,1-2H3
InChIKeyYYRVEAZJHMUKII-UHFFFAOYSA-N
MW481.57 g/mol
LogP3.49
Rot. Bonds8

About 1,3-difluoropropan-2-yl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate

1,3-difluoropropan-2-yl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate (PubChem CID 25101691) has the molecular formula C23H29F2N3O4S and a molecular weight of 481.57 g/mol. Its IUPAC name is 1,3-difluoropropan-2-yl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,3-difluoropropan-2-yl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate
PubChem CID25101691
Molecular FormulaC23H29F2N3O4S
Molecular Weight481.57 g/mol
Exact Mass481.18
IUPAC Name1,3-difluoropropan-2-yl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate
SMILESCN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)nc1)C1CCN(C(=O)OC(CF)CF)CC1
InChIInChI=1S/C23H29F2N3O4S/c1-27(19-9-11-28(12-10-19)23(29)32-20(13-24)14-25)16-17-3-8-22(26-15-17)18-4-6-21(7-5-18)33(2,30)31/h3-8,15,19-20H,9-14,16H2,1-2H3
InChIKeyYYRVEAZJHMUKII-UHFFFAOYSA-N
XLogP3.49
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoropropan-2-yl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate?
The IUPAC name of 1,3-difluoropropan-2-yl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate (CID 25101691) is 1,3-difluoropropan-2-yl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for 1,3-difluoropropan-2-yl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate?
The canonical SMILES for 1,3-difluoropropan-2-yl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate is CN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)nc1)C1CCN(C(=O)OC(CF)CF)CC1.
What is the InChIKey of 1,3-difluoropropan-2-yl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate?
The InChIKey is YYRVEAZJHMUKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N3O4S/c1-27(19-9-11-28(12-10-19)23(29)32-20(13-24)14-25)16-17-3-8-22(26-15-17)18-4-6-21(7-5-18)33(2,30)31/h3-8,15,19-20H,9-14,16H2,1-2H3.
What are the key properties of 1,3-difluoropropan-2-yl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate?
1,3-difluoropropan-2-yl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate has a molecular weight of 481.57 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoropropan-2-yl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 25101691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).