(2S,3S)-N-[(3,4-difluorophenyl)methyl]-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-methyloxolane-3-carboxamide

C20H25F2N3O3 — CID 128974293

IUPAC(2S,3S)-N-[(3,4-difluorophenyl)methyl]-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-methyloxolane-3-carboxamide
SMILESCOCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)N(C)Cc1ccc(F)c(F)c1
InChIInChI=1S/C20H25F2N3O3/c1-24(13-14-4-5-16(21)17(22)12-14)20(26)15-7-11-28-19(15)18-6-8-23-25(18)9-3-10-27-2/h4-6,8,12,15,19H,3,7,9-11,13H2,1-2H3/t15-,19-/m0/s1
InChIKeyBGMSPZMWHQLQRS-KXBFYZLASA-N
MW393.43 g/mol
LogP2.93
Rot. Bonds8

About (2S,3S)-N-[(3,4-difluorophenyl)methyl]-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-methyloxolane-3-carboxamide

(2S,3S)-N-[(3,4-difluorophenyl)methyl]-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-methyloxolane-3-carboxamide (PubChem CID 128974293) has the molecular formula C20H25F2N3O3 and a molecular weight of 393.43 g/mol. Its IUPAC name is (2S,3S)-N-[(3,4-difluorophenyl)methyl]-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-methyloxolane-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[(3,4-difluorophenyl)methyl]-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-methyloxolane-3-carboxamide
PubChem CID128974293
Molecular FormulaC20H25F2N3O3
Molecular Weight393.43 g/mol
Exact Mass393.19
IUPAC Name(2S,3S)-N-[(3,4-difluorophenyl)methyl]-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-methyloxolane-3-carboxamide
SMILESCOCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)N(C)Cc1ccc(F)c(F)c1
InChIInChI=1S/C20H25F2N3O3/c1-24(13-14-4-5-16(21)17(22)12-14)20(26)15-7-11-28-19(15)18-6-8-23-25(18)9-3-10-27-2/h4-6,8,12,15,19H,3,7,9-11,13H2,1-2H3/t15-,19-/m0/s1
InChIKeyBGMSPZMWHQLQRS-KXBFYZLASA-N
XLogP2.93
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(3,4-difluorophenyl)methyl]-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-methyloxolane-3-carboxamide?
The IUPAC name of (2S,3S)-N-[(3,4-difluorophenyl)methyl]-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-methyloxolane-3-carboxamide (CID 128974293) is (2S,3S)-N-[(3,4-difluorophenyl)methyl]-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-methyloxolane-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-[(3,4-difluorophenyl)methyl]-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-methyloxolane-3-carboxamide?
The canonical SMILES for (2S,3S)-N-[(3,4-difluorophenyl)methyl]-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-methyloxolane-3-carboxamide is COCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)N(C)Cc1ccc(F)c(F)c1.
What is the InChIKey of (2S,3S)-N-[(3,4-difluorophenyl)methyl]-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-methyloxolane-3-carboxamide?
The InChIKey is BGMSPZMWHQLQRS-KXBFYZLASA-N. The full InChI is InChI=1S/C20H25F2N3O3/c1-24(13-14-4-5-16(21)17(22)12-14)20(26)15-7-11-28-19(15)18-6-8-23-25(18)9-3-10-27-2/h4-6,8,12,15,19H,3,7,9-11,13H2,1-2H3/t15-,19-/m0/s1.
What are the key properties of (2S,3S)-N-[(3,4-difluorophenyl)methyl]-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-methyloxolane-3-carboxamide?
(2S,3S)-N-[(3,4-difluorophenyl)methyl]-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-methyloxolane-3-carboxamide has a molecular weight of 393.43 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(3,4-difluorophenyl)methyl]-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-methyloxolane-3-carboxamide is sourced from PubChem (CID 128974293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).