N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide

C20H29F2N5O4S — CID 130310262

IUPACN-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)C2CC2)[C@H]1COC1CCN(c2ncccn2)CC1(F)F
InChIInChI=1S/C20H29F2N5O4S/c1-32(29,30)25-15-4-2-10-27(18(28)14-5-6-14)16(15)12-31-17-7-11-26(13-20(17,21)22)19-23-8-3-9-24-19/h3,8-9,14-17,25H,2,4-7,10-13H2,1H3/t15-,16-,17?/m0/s1
InChIKeyUKBVFWTXUNZXOM-PYNWJHIZSA-N
MW473.55 g/mol
LogP1.03
Rot. Bonds7

About N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide

N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide (PubChem CID 130310262) has the molecular formula C20H29F2N5O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide
PubChem CID130310262
Molecular FormulaC20H29F2N5O4S
Molecular Weight473.55 g/mol
Exact Mass473.19
IUPAC NameN-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)C2CC2)[C@H]1COC1CCN(c2ncccn2)CC1(F)F
InChIInChI=1S/C20H29F2N5O4S/c1-32(29,30)25-15-4-2-10-27(18(28)14-5-6-14)16(15)12-31-17-7-11-26(13-20(17,21)22)19-23-8-3-9-24-19/h3,8-9,14-17,25H,2,4-7,10-13H2,1H3/t15-,16-,17?/m0/s1
InChIKeyUKBVFWTXUNZXOM-PYNWJHIZSA-N
XLogP1.03
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide (CID 130310262) is N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCCN(C(=O)C2CC2)[C@H]1COC1CCN(c2ncccn2)CC1(F)F.
What is the InChIKey of N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is UKBVFWTXUNZXOM-PYNWJHIZSA-N. The full InChI is InChI=1S/C20H29F2N5O4S/c1-32(29,30)25-15-4-2-10-27(18(28)14-5-6-14)16(15)12-31-17-7-11-26(13-20(17,21)22)19-23-8-3-9-24-19/h3,8-9,14-17,25H,2,4-7,10-13H2,1H3/t15-,16-,17?/m0/s1.
What are the key properties of N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide?
N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide has a molecular weight of 473.55 g/mol, XLogP of 1.03, 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-[(3,3-difluoro-1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 130310262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).