2-amino-N-[3-cyano-1-[(3-phenoxyphenyl)methyl]pyrrolidin-3-yl]-3-cyclohexylpropanamide

C27H34N4O2 — CID 69418520

IUPAC2-amino-N-[3-cyano-1-[(3-phenoxyphenyl)methyl]pyrrolidin-3-yl]-3-cyclohexylpropanamide
SMILESN#CC1(NC(=O)C(N)CC2CCCCC2)CCN(Cc2cccc(Oc3ccccc3)c2)C1
InChIInChI=1S/C27H34N4O2/c28-19-27(30-26(32)25(29)17-21-8-3-1-4-9-21)14-15-31(20-27)18-22-10-7-13-24(16-22)33-23-11-5-2-6-12-23/h2,5-7,10-13,16,21,25H,1,3-4,8-9,14-15,17-18,20,29H2,(H,30,32)
InChIKeyMUPVZCBPMGVTIN-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.36
Rot. Bonds8

About 2-amino-N-[3-cyano-1-[(3-phenoxyphenyl)methyl]pyrrolidin-3-yl]-3-cyclohexylpropanamide

2-amino-N-[3-cyano-1-[(3-phenoxyphenyl)methyl]pyrrolidin-3-yl]-3-cyclohexylpropanamide (PubChem CID 69418520) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 2-amino-N-[3-cyano-1-[(3-phenoxyphenyl)methyl]pyrrolidin-3-yl]-3-cyclohexylpropanamide.

Molecular Properties

Compound Name2-amino-N-[3-cyano-1-[(3-phenoxyphenyl)methyl]pyrrolidin-3-yl]-3-cyclohexylpropanamide
PubChem CID69418520
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name2-amino-N-[3-cyano-1-[(3-phenoxyphenyl)methyl]pyrrolidin-3-yl]-3-cyclohexylpropanamide
SMILESN#CC1(NC(=O)C(N)CC2CCCCC2)CCN(Cc2cccc(Oc3ccccc3)c2)C1
InChIInChI=1S/C27H34N4O2/c28-19-27(30-26(32)25(29)17-21-8-3-1-4-9-21)14-15-31(20-27)18-22-10-7-13-24(16-22)33-23-11-5-2-6-12-23/h2,5-7,10-13,16,21,25H,1,3-4,8-9,14-15,17-18,20,29H2,(H,30,32)
InChIKeyMUPVZCBPMGVTIN-UHFFFAOYSA-N
XLogP4.36
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-cyano-1-[(3-phenoxyphenyl)methyl]pyrrolidin-3-yl]-3-cyclohexylpropanamide?
The IUPAC name of 2-amino-N-[3-cyano-1-[(3-phenoxyphenyl)methyl]pyrrolidin-3-yl]-3-cyclohexylpropanamide (CID 69418520) is 2-amino-N-[3-cyano-1-[(3-phenoxyphenyl)methyl]pyrrolidin-3-yl]-3-cyclohexylpropanamide.
What is the SMILES notation for 2-amino-N-[3-cyano-1-[(3-phenoxyphenyl)methyl]pyrrolidin-3-yl]-3-cyclohexylpropanamide?
The canonical SMILES for 2-amino-N-[3-cyano-1-[(3-phenoxyphenyl)methyl]pyrrolidin-3-yl]-3-cyclohexylpropanamide is N#CC1(NC(=O)C(N)CC2CCCCC2)CCN(Cc2cccc(Oc3ccccc3)c2)C1.
What is the InChIKey of 2-amino-N-[3-cyano-1-[(3-phenoxyphenyl)methyl]pyrrolidin-3-yl]-3-cyclohexylpropanamide?
The InChIKey is MUPVZCBPMGVTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c28-19-27(30-26(32)25(29)17-21-8-3-1-4-9-21)14-15-31(20-27)18-22-10-7-13-24(16-22)33-23-11-5-2-6-12-23/h2,5-7,10-13,16,21,25H,1,3-4,8-9,14-15,17-18,20,29H2,(H,30,32).
What are the key properties of 2-amino-N-[3-cyano-1-[(3-phenoxyphenyl)methyl]pyrrolidin-3-yl]-3-cyclohexylpropanamide?
2-amino-N-[3-cyano-1-[(3-phenoxyphenyl)methyl]pyrrolidin-3-yl]-3-cyclohexylpropanamide has a molecular weight of 446.60 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-cyano-1-[(3-phenoxyphenyl)methyl]pyrrolidin-3-yl]-3-cyclohexylpropanamide is sourced from PubChem (CID 69418520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).