N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-1-methylsulfonylpiperidine-4-carboxamide

C17H26FN5O3S — CID 91814102

IUPACN-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCC2CCN(c3ncc(F)cn3)CC2)CC1
InChIInChI=1S/C17H26FN5O3S/c1-27(25,26)23-8-4-14(5-9-23)16(24)19-10-13-2-6-22(7-3-13)17-20-11-15(18)12-21-17/h11-14H,2-10H2,1H3,(H,19,24)
InChIKeyXKQNSUHEEYOLTM-UHFFFAOYSA-N
MW399.49 g/mol
LogP0.62
Rot. Bonds5

About N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-1-methylsulfonylpiperidine-4-carboxamide

N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 91814102) has the molecular formula C17H26FN5O3S and a molecular weight of 399.49 g/mol. Its IUPAC name is N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID91814102
Molecular FormulaC17H26FN5O3S
Molecular Weight399.49 g/mol
Exact Mass399.17
IUPAC NameN-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCC2CCN(c3ncc(F)cn3)CC2)CC1
InChIInChI=1S/C17H26FN5O3S/c1-27(25,26)23-8-4-14(5-9-23)16(24)19-10-13-2-6-22(7-3-13)17-20-11-15(18)12-21-17/h11-14H,2-10H2,1H3,(H,19,24)
InChIKeyXKQNSUHEEYOLTM-UHFFFAOYSA-N
XLogP0.62
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-1-methylsulfonylpiperidine-4-carboxamide (CID 91814102) is N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-1-methylsulfonylpiperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)NCC2CCN(c3ncc(F)cn3)CC2)CC1.
What is the InChIKey of N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is XKQNSUHEEYOLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN5O3S/c1-27(25,26)23-8-4-14(5-9-23)16(24)19-10-13-2-6-22(7-3-13)17-20-11-15(18)12-21-17/h11-14H,2-10H2,1H3,(H,19,24).
What are the key properties of N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-1-methylsulfonylpiperidine-4-carboxamide?
N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 399.49 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 91814102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).