[3-[2-fluoro-6-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone

C29H35F4N3O4 — CID 143604067

IUPAC[3-[2-fluoro-6-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone
SMILESCCCC1C(C(=O)N2CCC(c3c(F)cccc3OCCOC)C2)CCCN1C(=O)c1cnccc1C(F)(F)F
InChIInChI=1S/C29H35F4N3O4/c1-3-6-24-20(7-5-13-36(24)28(38)21-17-34-12-10-22(21)29(31,32)33)27(37)35-14-11-19(18-35)26-23(30)8-4-9-25(26)40-16-15-39-2/h4,8-10,12,17,19-20,24H,3,5-7,11,13-16,18H2,1-2H3
InChIKeyZEBJODZBSKJPDT-UHFFFAOYSA-N
MW565.61 g/mol
LogP5.30
Rot. Bonds9

About [3-[2-fluoro-6-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone

[3-[2-fluoro-6-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone (PubChem CID 143604067) has the molecular formula C29H35F4N3O4 and a molecular weight of 565.61 g/mol. Its IUPAC name is [3-[2-fluoro-6-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name[3-[2-fluoro-6-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone
PubChem CID143604067
Molecular FormulaC29H35F4N3O4
Molecular Weight565.61 g/mol
Exact Mass565.26
IUPAC Name[3-[2-fluoro-6-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone
SMILESCCCC1C(C(=O)N2CCC(c3c(F)cccc3OCCOC)C2)CCCN1C(=O)c1cnccc1C(F)(F)F
InChIInChI=1S/C29H35F4N3O4/c1-3-6-24-20(7-5-13-36(24)28(38)21-17-34-12-10-22(21)29(31,32)33)27(37)35-14-11-19(18-35)26-23(30)8-4-9-25(26)40-16-15-39-2/h4,8-10,12,17,19-20,24H,3,5-7,11,13-16,18H2,1-2H3
InChIKeyZEBJODZBSKJPDT-UHFFFAOYSA-N
XLogP5.30
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.61
LogP ≤ 55.30
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 [3-[2-fluoro-6-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone?
The IUPAC name of [3-[2-fluoro-6-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone (CID 143604067) is [3-[2-fluoro-6-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone.
What is the SMILES notation for [3-[2-fluoro-6-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone?
The canonical SMILES for [3-[2-fluoro-6-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone is CCCC1C(C(=O)N2CCC(c3c(F)cccc3OCCOC)C2)CCCN1C(=O)c1cnccc1C(F)(F)F.
What is the InChIKey of [3-[2-fluoro-6-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone?
The InChIKey is ZEBJODZBSKJPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F4N3O4/c1-3-6-24-20(7-5-13-36(24)28(38)21-17-34-12-10-22(21)29(31,32)33)27(37)35-14-11-19(18-35)26-23(30)8-4-9-25(26)40-16-15-39-2/h4,8-10,12,17,19-20,24H,3,5-7,11,13-16,18H2,1-2H3.
What are the key properties of [3-[2-fluoro-6-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone?
[3-[2-fluoro-6-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone has a molecular weight of 565.61 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-fluoro-6-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone is sourced from PubChem (CID 143604067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).