methyl 3-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-cyclopropyl-4-ethylbenzoate

C26H27FN2O3 — CID 175864455

IUPACmethyl 3-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-cyclopropyl-4-ethylbenzoate
SMILESCCc1ccc(C(=O)OC)c(C2CC2)c1C(=O)N1CCC(F)(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C26H27FN2O3/c1-3-18-8-11-21(25(31)32-2)22(19-6-7-19)23(18)24(30)29-14-12-26(27,13-15-29)20-9-4-17(16-28)5-10-20/h4-5,8-11,19H,3,6-7,12-15H2,1-2H3
InChIKeyWRUWEEQMQCTARU-UHFFFAOYSA-N
MW434.51 g/mol
LogP4.89
Rot. Bonds5

About methyl 3-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-cyclopropyl-4-ethylbenzoate

methyl 3-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-cyclopropyl-4-ethylbenzoate (PubChem CID 175864455) has the molecular formula C26H27FN2O3 and a molecular weight of 434.51 g/mol. Its IUPAC name is methyl 3-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-cyclopropyl-4-ethylbenzoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-cyclopropyl-4-ethylbenzoate
PubChem CID175864455
Molecular FormulaC26H27FN2O3
Molecular Weight434.51 g/mol
Exact Mass434.20
IUPAC Namemethyl 3-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-cyclopropyl-4-ethylbenzoate
SMILESCCc1ccc(C(=O)OC)c(C2CC2)c1C(=O)N1CCC(F)(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C26H27FN2O3/c1-3-18-8-11-21(25(31)32-2)22(19-6-7-19)23(18)24(30)29-14-12-26(27,13-15-29)20-9-4-17(16-28)5-10-20/h4-5,8-11,19H,3,6-7,12-15H2,1-2H3
InChIKeyWRUWEEQMQCTARU-UHFFFAOYSA-N
XLogP4.89
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-cyclopropyl-4-ethylbenzoate?
The IUPAC name of methyl 3-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-cyclopropyl-4-ethylbenzoate (CID 175864455) is methyl 3-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-cyclopropyl-4-ethylbenzoate.
What is the SMILES notation for methyl 3-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-cyclopropyl-4-ethylbenzoate?
The canonical SMILES for methyl 3-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-cyclopropyl-4-ethylbenzoate is CCc1ccc(C(=O)OC)c(C2CC2)c1C(=O)N1CCC(F)(c2ccc(C#N)cc2)CC1.
What is the InChIKey of methyl 3-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-cyclopropyl-4-ethylbenzoate?
The InChIKey is WRUWEEQMQCTARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O3/c1-3-18-8-11-21(25(31)32-2)22(19-6-7-19)23(18)24(30)29-14-12-26(27,13-15-29)20-9-4-17(16-28)5-10-20/h4-5,8-11,19H,3,6-7,12-15H2,1-2H3.
What are the key properties of methyl 3-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-cyclopropyl-4-ethylbenzoate?
methyl 3-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-cyclopropyl-4-ethylbenzoate has a molecular weight of 434.51 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-cyclopropyl-4-ethylbenzoate is sourced from PubChem (CID 175864455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).