2,2-bis(4-fluorophenyl)-2-[1-[3-[2-methoxy-4-(3-oxobutanoyl)phenoxy]propyl]pyrrolidin-3-yl]acetonitrile

C32H32F2N2O4 — CID 19983056

IUPAC2,2-bis(4-fluorophenyl)-2-[1-[3-[2-methoxy-4-(3-oxobutanoyl)phenoxy]propyl]pyrrolidin-3-yl]acetonitrile
SMILESCOc1cc(C(=O)CC(C)=O)ccc1OCCCN1CCC(C(C#N)(c2ccc(F)cc2)c2ccc(F)cc2)C1
InChIInChI=1S/C32H32F2N2O4/c1-22(37)18-29(38)23-4-13-30(31(19-23)39-2)40-17-3-15-36-16-14-26(20-36)32(21-35,24-5-9-27(33)10-6-24)25-7-11-28(34)12-8-25/h4-13,19,26H,3,14-18,20H2,1-2H3
InChIKeyBBFVENRPWPLTIW-UHFFFAOYSA-N
MW546.61 g/mol
LogP5.74
Rot. Bonds12

About 2,2-bis(4-fluorophenyl)-2-[1-[3-[2-methoxy-4-(3-oxobutanoyl)phenoxy]propyl]pyrrolidin-3-yl]acetonitrile

2,2-bis(4-fluorophenyl)-2-[1-[3-[2-methoxy-4-(3-oxobutanoyl)phenoxy]propyl]pyrrolidin-3-yl]acetonitrile (PubChem CID 19983056) has the molecular formula C32H32F2N2O4 and a molecular weight of 546.61 g/mol. Its IUPAC name is 2,2-bis(4-fluorophenyl)-2-[1-[3-[2-methoxy-4-(3-oxobutanoyl)phenoxy]propyl]pyrrolidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2,2-bis(4-fluorophenyl)-2-[1-[3-[2-methoxy-4-(3-oxobutanoyl)phenoxy]propyl]pyrrolidin-3-yl]acetonitrile
PubChem CID19983056
Molecular FormulaC32H32F2N2O4
Molecular Weight546.61 g/mol
Exact Mass546.23
IUPAC Name2,2-bis(4-fluorophenyl)-2-[1-[3-[2-methoxy-4-(3-oxobutanoyl)phenoxy]propyl]pyrrolidin-3-yl]acetonitrile
SMILESCOc1cc(C(=O)CC(C)=O)ccc1OCCCN1CCC(C(C#N)(c2ccc(F)cc2)c2ccc(F)cc2)C1
InChIInChI=1S/C32H32F2N2O4/c1-22(37)18-29(38)23-4-13-30(31(19-23)39-2)40-17-3-15-36-16-14-26(20-36)32(21-35,24-5-9-27(33)10-6-24)25-7-11-28(34)12-8-25/h4-13,19,26H,3,14-18,20H2,1-2H3
InChIKeyBBFVENRPWPLTIW-UHFFFAOYSA-N
XLogP5.74
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.61
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylacetonitrile
CID 14407150
2-[4-[3-[4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-oxoacetic acid
CID 19983080
1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methylphenyl]ethanone
CID 14407099
2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]hexadecanenitrile
CID 19747720
2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]tetradecanenitrile
CID 19747850
2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile
CID 57324251
2-(3,4-dimethoxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]decanenitrile
CID 19747842
bis(1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone);hydrate;tetrahydrochloride
CID 173253138
1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;hydrate;dihydrochloride
CID 70083400
1-[4-[3-[4-[bis(2,4-difluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 15093862
3-[1-[4-(4-acetyl-2-methoxyphenoxy)butyl]piperidin-3-yl]-2,2-diphenylpropanenitrile
CID 70427262
1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone
CID 14407140

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(4-fluorophenyl)-2-[1-[3-[2-methoxy-4-(3-oxobutanoyl)phenoxy]propyl]pyrrolidin-3-yl]acetonitrile?
The IUPAC name of 2,2-bis(4-fluorophenyl)-2-[1-[3-[2-methoxy-4-(3-oxobutanoyl)phenoxy]propyl]pyrrolidin-3-yl]acetonitrile (CID 19983056) is 2,2-bis(4-fluorophenyl)-2-[1-[3-[2-methoxy-4-(3-oxobutanoyl)phenoxy]propyl]pyrrolidin-3-yl]acetonitrile.
What is the SMILES notation for 2,2-bis(4-fluorophenyl)-2-[1-[3-[2-methoxy-4-(3-oxobutanoyl)phenoxy]propyl]pyrrolidin-3-yl]acetonitrile?
The canonical SMILES for 2,2-bis(4-fluorophenyl)-2-[1-[3-[2-methoxy-4-(3-oxobutanoyl)phenoxy]propyl]pyrrolidin-3-yl]acetonitrile is COc1cc(C(=O)CC(C)=O)ccc1OCCCN1CCC(C(C#N)(c2ccc(F)cc2)c2ccc(F)cc2)C1.
What is the InChIKey of 2,2-bis(4-fluorophenyl)-2-[1-[3-[2-methoxy-4-(3-oxobutanoyl)phenoxy]propyl]pyrrolidin-3-yl]acetonitrile?
The InChIKey is BBFVENRPWPLTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N2O4/c1-22(37)18-29(38)23-4-13-30(31(19-23)39-2)40-17-3-15-36-16-14-26(20-36)32(21-35,24-5-9-27(33)10-6-24)25-7-11-28(34)12-8-25/h4-13,19,26H,3,14-18,20H2,1-2H3.
What are the key properties of 2,2-bis(4-fluorophenyl)-2-[1-[3-[2-methoxy-4-(3-oxobutanoyl)phenoxy]propyl]pyrrolidin-3-yl]acetonitrile?
2,2-bis(4-fluorophenyl)-2-[1-[3-[2-methoxy-4-(3-oxobutanoyl)phenoxy]propyl]pyrrolidin-3-yl]acetonitrile has a molecular weight of 546.61 g/mol, XLogP of 5.74, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(4-fluorophenyl)-2-[1-[3-[2-methoxy-4-(3-oxobutanoyl)phenoxy]propyl]pyrrolidin-3-yl]acetonitrile is sourced from PubChem (CID 19983056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).