N-[(1S)-1-[4-[(3R)-1-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C24H30F2N4O2 — CID 90315554

IUPACN-[(1S)-1-[4-[(3R)-1-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cccc(N4CCC(F)(F)CC4)n3)C2)cc1
InChIInChI=1S/C24H30F2N4O2/c1-17(27-18(2)31)19-6-8-20(9-7-19)32-21-10-13-30(16-21)23-5-3-4-22(28-23)29-14-11-24(25,26)12-15-29/h3-9,17,21H,10-16H2,1-2H3,(H,27,31)/t17-,21+/m0/s1
InChIKeyBBYXSUAUIYFIGG-LAUBAEHRSA-N
MW444.53 g/mol
LogP4.17
Rot. Bonds6

About N-[(1S)-1-[4-[(3R)-1-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 90315554) has the molecular formula C24H30F2N4O2 and a molecular weight of 444.53 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID90315554
Molecular FormulaC24H30F2N4O2
Molecular Weight444.53 g/mol
Exact Mass444.23
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cccc(N4CCC(F)(F)CC4)n3)C2)cc1
InChIInChI=1S/C24H30F2N4O2/c1-17(27-18(2)31)19-6-8-20(9-7-19)32-21-10-13-30(16-21)23-5-3-4-22(28-23)29-14-11-24(25,26)12-15-29/h3-9,17,21H,10-16H2,1-2H3,(H,27,31)/t17-,21+/m0/s1
InChIKeyBBYXSUAUIYFIGG-LAUBAEHRSA-N
XLogP4.17
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 90315554) is N-[(1S)-1-[4-[(3R)-1-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cccc(N4CCC(F)(F)CC4)n3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is BBYXSUAUIYFIGG-LAUBAEHRSA-N. The full InChI is InChI=1S/C24H30F2N4O2/c1-17(27-18(2)31)19-6-8-20(9-7-19)32-21-10-13-30(16-21)23-5-3-4-22(28-23)29-14-11-24(25,26)12-15-29/h3-9,17,21H,10-16H2,1-2H3,(H,27,31)/t17-,21+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 444.53 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 90315554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).