2,2-difluoro-2-(1-hydroxycyclopentyl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone

C14H20F2N4O3 — CID 128985467

IUPAC2,2-difluoro-2-(1-hydroxycyclopentyl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)C(F)(F)C2(O)CCCC2)C1
InChIInChI=1S/C14H20F2N4O3/c1-23-9-6-10(11-17-8-18-19-11)20(7-9)12(21)14(15,16)13(22)4-2-3-5-13/h8-10,22H,2-7H2,1H3,(H,17,18,19)/t9-,10+/m1/s1
InChIKeyXBYMTPACZINNGZ-ZJUUUORDSA-N
MW330.34 g/mol
LogP1.03
Rot. Bonds4

About 2,2-difluoro-2-(1-hydroxycyclopentyl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone

2,2-difluoro-2-(1-hydroxycyclopentyl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone (PubChem CID 128985467) has the molecular formula C14H20F2N4O3 and a molecular weight of 330.34 g/mol. Its IUPAC name is 2,2-difluoro-2-(1-hydroxycyclopentyl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2-difluoro-2-(1-hydroxycyclopentyl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone
PubChem CID128985467
Molecular FormulaC14H20F2N4O3
Molecular Weight330.34 g/mol
Exact Mass330.15
IUPAC Name2,2-difluoro-2-(1-hydroxycyclopentyl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)C(F)(F)C2(O)CCCC2)C1
InChIInChI=1S/C14H20F2N4O3/c1-23-9-6-10(11-17-8-18-19-11)20(7-9)12(21)14(15,16)13(22)4-2-3-5-13/h8-10,22H,2-7H2,1H3,(H,17,18,19)/t9-,10+/m1/s1
InChIKeyXBYMTPACZINNGZ-ZJUUUORDSA-N
XLogP1.03
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(1-hydroxycyclopentyl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2,2-difluoro-2-(1-hydroxycyclopentyl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone (CID 128985467) is 2,2-difluoro-2-(1-hydroxycyclopentyl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2,2-difluoro-2-(1-hydroxycyclopentyl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2,2-difluoro-2-(1-hydroxycyclopentyl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone is CO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)C(F)(F)C2(O)CCCC2)C1.
What is the InChIKey of 2,2-difluoro-2-(1-hydroxycyclopentyl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is XBYMTPACZINNGZ-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H20F2N4O3/c1-23-9-6-10(11-17-8-18-19-11)20(7-9)12(21)14(15,16)13(22)4-2-3-5-13/h8-10,22H,2-7H2,1H3,(H,17,18,19)/t9-,10+/m1/s1.
What are the key properties of 2,2-difluoro-2-(1-hydroxycyclopentyl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone?
2,2-difluoro-2-(1-hydroxycyclopentyl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 330.34 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(1-hydroxycyclopentyl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 128985467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).