4-cyano-N-[(3R)-1-[(4-cyanophenyl)-(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzamide

C29H28N4O2 — CID 11597875

IUPAC4-cyano-N-[(3R)-1-[(4-cyanophenyl)-(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzamide
SMILESCC(C)Oc1ccc(C(c2ccc(C#N)cc2)N2CC[C@@H](NC(=O)c3ccc(C#N)cc3)C2)cc1
InChIInChI=1S/C29H28N4O2/c1-20(2)35-27-13-11-24(12-14-27)28(23-7-3-21(17-30)4-8-23)33-16-15-26(19-33)32-29(34)25-9-5-22(18-31)6-10-25/h3-14,20,26,28H,15-16,19H2,1-2H3,(H,32,34)/t26-,28?/m1/s1
InChIKeyJIDGXCCLVSXBBE-HSLSYKTRSA-N
MW464.57 g/mol
LogP4.81
Rot. Bonds7

About 4-cyano-N-[(3R)-1-[(4-cyanophenyl)-(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzamide

4-cyano-N-[(3R)-1-[(4-cyanophenyl)-(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzamide (PubChem CID 11597875) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 4-cyano-N-[(3R)-1-[(4-cyanophenyl)-(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[(3R)-1-[(4-cyanophenyl)-(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzamide
PubChem CID11597875
Molecular FormulaC29H28N4O2
Molecular Weight464.57 g/mol
Exact Mass464.22
IUPAC Name4-cyano-N-[(3R)-1-[(4-cyanophenyl)-(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzamide
SMILESCC(C)Oc1ccc(C(c2ccc(C#N)cc2)N2CC[C@@H](NC(=O)c3ccc(C#N)cc3)C2)cc1
InChIInChI=1S/C29H28N4O2/c1-20(2)35-27-13-11-24(12-14-27)28(23-7-3-21(17-30)4-8-23)33-16-15-26(19-33)32-29(34)25-9-5-22(18-31)6-10-25/h3-14,20,26,28H,15-16,19H2,1-2H3,(H,32,34)/t26-,28?/m1/s1
InChIKeyJIDGXCCLVSXBBE-HSLSYKTRSA-N
XLogP4.81
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyano-N-[1-[(R)-(4-cyanophenyl)-(2-propan-2-yloxypyrimidin-5-yl)methyl]pyrrolidin-3-yl]benzamide
CID 69372047
[4-[[3-[(4-cyanobenzoyl)amino]pyrrolidin-1-yl]-(4-cyanophenyl)methyl]phenyl] N,N-dimethylcarbamate
CID 69371459
4-cyano-N-[(3R)-1-[(S)-(4-cyanophenyl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide
CID 16734720
6-cyano-N-[(3R)-1-[(4-propan-2-yloxyphenyl)-(6-propan-2-yloxy-3-pyridinyl)methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 16733945
N-[(3R)-1-[(4-chlorophenyl)-(4-cyanophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
CID 67437231
4-chloro-N-[1-[(R)-(4-cyanophenyl)-[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide
CID 69374787
6-cyano-N-[1-[(R)-(4-cyanophenyl)-(2-propan-2-yloxy-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 69371725
6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[4-[methyl(propan-2-yl)amino]phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 67436469
N-[(3R)-1-[(4-cyanophenyl)-(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
CID 11540532
6-cyano-N-[1-[(4-methoxyphenyl)-(6-propan-2-yloxy-3-pyridinyl)methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 69372125
4-cyano-N-[1-[(R)-(4-cyanophenyl)-(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-fluorobenzamide
CID 69374180
6-cyano-N-[1-[(4-cyanophenyl)-[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 73034137

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(3R)-1-[(4-cyanophenyl)-(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 4-cyano-N-[(3R)-1-[(4-cyanophenyl)-(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzamide (CID 11597875) is 4-cyano-N-[(3R)-1-[(4-cyanophenyl)-(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-cyano-N-[(3R)-1-[(4-cyanophenyl)-(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-cyano-N-[(3R)-1-[(4-cyanophenyl)-(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzamide is CC(C)Oc1ccc(C(c2ccc(C#N)cc2)N2CC[C@@H](NC(=O)c3ccc(C#N)cc3)C2)cc1.
What is the InChIKey of 4-cyano-N-[(3R)-1-[(4-cyanophenyl)-(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzamide?
The InChIKey is JIDGXCCLVSXBBE-HSLSYKTRSA-N. The full InChI is InChI=1S/C29H28N4O2/c1-20(2)35-27-13-11-24(12-14-27)28(23-7-3-21(17-30)4-8-23)33-16-15-26(19-33)32-29(34)25-9-5-22(18-31)6-10-25/h3-14,20,26,28H,15-16,19H2,1-2H3,(H,32,34)/t26-,28?/m1/s1.
What are the key properties of 4-cyano-N-[(3R)-1-[(4-cyanophenyl)-(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzamide?
4-cyano-N-[(3R)-1-[(4-cyanophenyl)-(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzamide has a molecular weight of 464.57 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(3R)-1-[(4-cyanophenyl)-(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 11597875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).