(2S)-N-[(3-chlorophenyl)-cyanomethyl]-1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxamide

C24H20ClN3O2 — CID 90803952

IUPAC(2S)-N-[(3-chlorophenyl)-cyanomethyl]-1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxamide
SMILESN#CC(NC(=O)[C@@H]1CCCN1C(=O)c1cccc2ccccc12)c1cccc(Cl)c1
InChIInChI=1S/C24H20ClN3O2/c25-18-9-3-8-17(14-18)21(15-26)27-23(29)22-12-5-13-28(22)24(30)20-11-4-7-16-6-1-2-10-19(16)20/h1-4,6-11,14,21-22H,5,12-13H2,(H,27,29)/t21?,22-/m0/s1
InChIKeyWMZXOUAHHHLICS-KEKNWZKVSA-N
MW417.90 g/mol
LogP4.48
Rot. Bonds4

About (2S)-N-[(3-chlorophenyl)-cyanomethyl]-1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[(3-chlorophenyl)-cyanomethyl]-1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 90803952) has the molecular formula C24H20ClN3O2 and a molecular weight of 417.90 g/mol. Its IUPAC name is (2S)-N-[(3-chlorophenyl)-cyanomethyl]-1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3-chlorophenyl)-cyanomethyl]-1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxamide
PubChem CID90803952
Molecular FormulaC24H20ClN3O2
Molecular Weight417.90 g/mol
Exact Mass417.12
IUPAC Name(2S)-N-[(3-chlorophenyl)-cyanomethyl]-1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxamide
SMILESN#CC(NC(=O)[C@@H]1CCCN1C(=O)c1cccc2ccccc12)c1cccc(Cl)c1
InChIInChI=1S/C24H20ClN3O2/c25-18-9-3-8-17(14-18)21(15-26)27-23(29)22-12-5-13-28(22)24(30)20-11-4-7-16-6-1-2-10-19(16)20/h1-4,6-11,14,21-22H,5,12-13H2,(H,27,29)/t21?,22-/m0/s1
InChIKeyWMZXOUAHHHLICS-KEKNWZKVSA-N
XLogP4.48
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-chlorophenyl)-cyanomethyl]-1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(3-chlorophenyl)-cyanomethyl]-1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxamide (CID 90803952) is (2S)-N-[(3-chlorophenyl)-cyanomethyl]-1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3-chlorophenyl)-cyanomethyl]-1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(3-chlorophenyl)-cyanomethyl]-1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxamide is N#CC(NC(=O)[C@@H]1CCCN1C(=O)c1cccc2ccccc12)c1cccc(Cl)c1.
What is the InChIKey of (2S)-N-[(3-chlorophenyl)-cyanomethyl]-1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is WMZXOUAHHHLICS-KEKNWZKVSA-N. The full InChI is InChI=1S/C24H20ClN3O2/c25-18-9-3-8-17(14-18)21(15-26)27-23(29)22-12-5-13-28(22)24(30)20-11-4-7-16-6-1-2-10-19(16)20/h1-4,6-11,14,21-22H,5,12-13H2,(H,27,29)/t21?,22-/m0/s1.
What are the key properties of (2S)-N-[(3-chlorophenyl)-cyanomethyl]-1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxamide?
(2S)-N-[(3-chlorophenyl)-cyanomethyl]-1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 417.90 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-chlorophenyl)-cyanomethyl]-1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 90803952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).