N-[1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide

C20H30FN5O4S — CID 146472213

IUPACN-[1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCCN(C(=O)C2CC2)C1COC1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C20H30FN5O4S/c1-31(28,29)24-17-3-2-8-26(19(27)14-4-5-14)18(17)13-30-16-6-9-25(10-7-16)20-22-11-15(21)12-23-20/h11-12,14,16-18,24H,2-10,13H2,1H3
InChIKeyHKCIQYDGWBWBIZ-UHFFFAOYSA-N
MW455.56 g/mol
LogP0.92
Rot. Bonds7

About N-[1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide

N-[1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide (PubChem CID 146472213) has the molecular formula C20H30FN5O4S and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide
PubChem CID146472213
Molecular FormulaC20H30FN5O4S
Molecular Weight455.56 g/mol
Exact Mass455.20
IUPAC NameN-[1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCCN(C(=O)C2CC2)C1COC1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C20H30FN5O4S/c1-31(28,29)24-17-3-2-8-26(19(27)14-4-5-14)18(17)13-30-16-6-9-25(10-7-16)20-22-11-15(21)12-23-20/h11-12,14,16-18,24H,2-10,13H2,1H3
InChIKeyHKCIQYDGWBWBIZ-UHFFFAOYSA-N
XLogP0.92
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide (CID 146472213) is N-[1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide is CS(=O)(=O)NC1CCCN(C(=O)C2CC2)C1COC1CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of N-[1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is HKCIQYDGWBWBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN5O4S/c1-31(28,29)24-17-3-2-8-26(19(27)14-4-5-14)18(17)13-30-16-6-9-25(10-7-16)20-22-11-15(21)12-23-20/h11-12,14,16-18,24H,2-10,13H2,1H3.
What are the key properties of N-[1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide?
N-[1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide has a molecular weight of 455.56 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 146472213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).