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

C20H30FN5O4S — CID 146472211

IUPACN-[(2S,3R)-1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CCCN(C(=O)C2CC2)[C@@H]1COC1CCN(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/t17-,18-/m1/s1
InChIKeyHKCIQYDGWBWBIZ-QZTJIDSGSA-N
MW455.56 g/mol
LogP0.92
Rot. Bonds7

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

N-[(2S,3R)-1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide (PubChem CID 146472211) has the molecular formula C20H30FN5O4S and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[(2S,3R)-1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide
PubChem CID146472211
Molecular FormulaC20H30FN5O4S
Molecular Weight455.56 g/mol
Exact Mass455.20
IUPAC NameN-[(2S,3R)-1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CCCN(C(=O)C2CC2)[C@@H]1COC1CCN(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/t17-,18-/m1/s1
InChIKeyHKCIQYDGWBWBIZ-QZTJIDSGSA-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-[(2S,3R)-1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2S,3R)-1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide (CID 146472211) is N-[(2S,3R)-1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S,3R)-1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2S,3R)-1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@@H]1CCCN(C(=O)C2CC2)[C@@H]1COC1CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of N-[(2S,3R)-1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is HKCIQYDGWBWBIZ-QZTJIDSGSA-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/t17-,18-/m1/s1.
What are the key properties of N-[(2S,3R)-1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide?
N-[(2S,3R)-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-[(2S,3R)-1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 146472211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).