methyl 2-[1-(5-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-5-(2-propan-2-ylphenyl)benzoate

C27H27FN2O3 — CID 156815083

IUPACmethyl 2-[1-(5-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-5-(2-propan-2-ylphenyl)benzoate
SMILESCOC(=O)c1cc(-c2ccccc2C(C)C)ccc1C1CCN(C(=O)c2ccc(F)cn2)C1
InChIInChI=1S/C27H27FN2O3/c1-17(2)21-6-4-5-7-22(21)18-8-10-23(24(14-18)27(32)33-3)19-12-13-30(16-19)26(31)25-11-9-20(28)15-29-25/h4-11,14-15,17,19H,12-13,16H2,1-3H3
InChIKeyLFANTLMSQKWFNI-UHFFFAOYSA-N
MW446.52 g/mol
LogP5.43
Rot. Bonds5

About methyl 2-[1-(5-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-5-(2-propan-2-ylphenyl)benzoate

methyl 2-[1-(5-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-5-(2-propan-2-ylphenyl)benzoate (PubChem CID 156815083) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is methyl 2-[1-(5-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-5-(2-propan-2-ylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[1-(5-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-5-(2-propan-2-ylphenyl)benzoate
PubChem CID156815083
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC Namemethyl 2-[1-(5-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-5-(2-propan-2-ylphenyl)benzoate
SMILESCOC(=O)c1cc(-c2ccccc2C(C)C)ccc1C1CCN(C(=O)c2ccc(F)cn2)C1
InChIInChI=1S/C27H27FN2O3/c1-17(2)21-6-4-5-7-22(21)18-8-10-23(24(14-18)27(32)33-3)19-12-13-30(16-19)26(31)25-11-9-20(28)15-29-25/h4-11,14-15,17,19H,12-13,16H2,1-3H3
InChIKeyLFANTLMSQKWFNI-UHFFFAOYSA-N
XLogP5.43
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(5-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-5-(2-propan-2-ylphenyl)benzoate?
The IUPAC name of methyl 2-[1-(5-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-5-(2-propan-2-ylphenyl)benzoate (CID 156815083) is methyl 2-[1-(5-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-5-(2-propan-2-ylphenyl)benzoate.
What is the SMILES notation for methyl 2-[1-(5-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-5-(2-propan-2-ylphenyl)benzoate?
The canonical SMILES for methyl 2-[1-(5-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-5-(2-propan-2-ylphenyl)benzoate is COC(=O)c1cc(-c2ccccc2C(C)C)ccc1C1CCN(C(=O)c2ccc(F)cn2)C1.
What is the InChIKey of methyl 2-[1-(5-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-5-(2-propan-2-ylphenyl)benzoate?
The InChIKey is LFANTLMSQKWFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O3/c1-17(2)21-6-4-5-7-22(21)18-8-10-23(24(14-18)27(32)33-3)19-12-13-30(16-19)26(31)25-11-9-20(28)15-29-25/h4-11,14-15,17,19H,12-13,16H2,1-3H3.
What are the key properties of methyl 2-[1-(5-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-5-(2-propan-2-ylphenyl)benzoate?
methyl 2-[1-(5-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-5-(2-propan-2-ylphenyl)benzoate has a molecular weight of 446.52 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(5-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-5-(2-propan-2-ylphenyl)benzoate is sourced from PubChem (CID 156815083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).