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

C20H30FN5O4S — CID 130310257

IUPACN-[(2R,3S)-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-/m0/s1
InChIKeyHKCIQYDGWBWBIZ-ROUUACIJSA-N
MW455.56 g/mol
LogP0.92
Rot. Bonds7

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

N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide (PubChem CID 130310257) has the molecular formula C20H30FN5O4S and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide
PubChem CID130310257
Molecular FormulaC20H30FN5O4S
Molecular Weight455.56 g/mol
Exact Mass455.20
IUPAC NameN-[(2R,3S)-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-/m0/s1
InChIKeyHKCIQYDGWBWBIZ-ROUUACIJSA-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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Related Compounds

US10287305, Example 286
CID 130310330
US10287305, Example 313
CID 130310355
US10287305, Example 341
CID 130310381
US10287305, Example 342
CID 130310383
US10287305, Example 360
CID 130310394
US10287305, Example 362
CID 130310398
US10287305, Example 211
CID 130310262
US10287305, Example 151
CID 130310211
US10287305, Example 196
CID 130310249
US10287305, Example 208
CID 130310269
US10287305, Example 255
CID 130310307
US10287305, Example 284
CID 130310329

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide (CID 130310257) is N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-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-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is HKCIQYDGWBWBIZ-ROUUACIJSA-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-/m0/s1.
What are the key properties of N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide?
N-[(2R,3S)-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-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 130310257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).