4-cyano-N-[1-[(R)-(4-cyanophenyl)-(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide

C28H25FN4O2 — CID 69374180

IUPAC4-cyano-N-[1-[(R)-(4-cyanophenyl)-(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide
SMILESCCOc1ccc([C@@H](c2ccc(C#N)cc2)N2CCC(NC(=O)c3ccc(C#N)cc3F)C2)cc1
InChIInChI=1S/C28H25FN4O2/c1-2-35-24-10-8-22(9-11-24)27(21-6-3-19(16-30)4-7-21)33-14-13-23(18-33)32-28(34)25-12-5-20(17-31)15-26(25)29/h3-12,15,23,27H,2,13-14,18H2,1H3,(H,32,34)/t23?,27-/m1/s1
InChIKeyKAONDWZXSWNUAA-IQHZPMLTSA-N
MW468.53 g/mol
LogP4.56
Rot. Bonds7

About 4-cyano-N-[1-[(R)-(4-cyanophenyl)-(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide

4-cyano-N-[1-[(R)-(4-cyanophenyl)-(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide (PubChem CID 69374180) has the molecular formula C28H25FN4O2 and a molecular weight of 468.53 g/mol. Its IUPAC name is 4-cyano-N-[1-[(R)-(4-cyanophenyl)-(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-cyano-N-[1-[(R)-(4-cyanophenyl)-(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide
PubChem CID69374180
Molecular FormulaC28H25FN4O2
Molecular Weight468.53 g/mol
Exact Mass468.20
IUPAC Name4-cyano-N-[1-[(R)-(4-cyanophenyl)-(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide
SMILESCCOc1ccc([C@@H](c2ccc(C#N)cc2)N2CCC(NC(=O)c3ccc(C#N)cc3F)C2)cc1
InChIInChI=1S/C28H25FN4O2/c1-2-35-24-10-8-22(9-11-24)27(21-6-3-19(16-30)4-7-21)33-14-13-23(18-33)32-28(34)25-12-5-20(17-31)15-26(25)29/h3-12,15,23,27H,2,13-14,18H2,1H3,(H,32,34)/t23?,27-/m1/s1
InChIKeyKAONDWZXSWNUAA-IQHZPMLTSA-N
XLogP4.56
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[1-[(R)-(4-cyanophenyl)-(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide?
The IUPAC name of 4-cyano-N-[1-[(R)-(4-cyanophenyl)-(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide (CID 69374180) is 4-cyano-N-[1-[(R)-(4-cyanophenyl)-(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide.
What is the SMILES notation for 4-cyano-N-[1-[(R)-(4-cyanophenyl)-(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide?
The canonical SMILES for 4-cyano-N-[1-[(R)-(4-cyanophenyl)-(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide is CCOc1ccc([C@@H](c2ccc(C#N)cc2)N2CCC(NC(=O)c3ccc(C#N)cc3F)C2)cc1.
What is the InChIKey of 4-cyano-N-[1-[(R)-(4-cyanophenyl)-(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide?
The InChIKey is KAONDWZXSWNUAA-IQHZPMLTSA-N. The full InChI is InChI=1S/C28H25FN4O2/c1-2-35-24-10-8-22(9-11-24)27(21-6-3-19(16-30)4-7-21)33-14-13-23(18-33)32-28(34)25-12-5-20(17-31)15-26(25)29/h3-12,15,23,27H,2,13-14,18H2,1H3,(H,32,34)/t23?,27-/m1/s1.
What are the key properties of 4-cyano-N-[1-[(R)-(4-cyanophenyl)-(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide?
4-cyano-N-[1-[(R)-(4-cyanophenyl)-(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide has a molecular weight of 468.53 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[1-[(R)-(4-cyanophenyl)-(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide is sourced from PubChem (CID 69374180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).