(2S)-N-[2-(4-chlorophenyl)ethyl]-1-[3-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide

C27H27ClN2O3 — CID 134803964

IUPAC(2S)-N-[2-(4-chlorophenyl)ethyl]-1-[3-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide
SMILESCOc1ccccc1-c1cccc(C(=O)N2CCC[C@H]2C(=O)NCCc2ccc(Cl)cc2)c1
InChIInChI=1S/C27H27ClN2O3/c1-33-25-10-3-2-8-23(25)20-6-4-7-21(18-20)27(32)30-17-5-9-24(30)26(31)29-16-15-19-11-13-22(28)14-12-19/h2-4,6-8,10-14,18,24H,5,9,15-17H2,1H3,(H,29,31)/t24-/m0/s1
InChIKeyGNZALOYOZZKOHF-DEOSSOPVSA-N
MW462.98 g/mol
LogP4.98
Rot. Bonds7

About (2S)-N-[2-(4-chlorophenyl)ethyl]-1-[3-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide

(2S)-N-[2-(4-chlorophenyl)ethyl]-1-[3-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide (PubChem CID 134803964) has the molecular formula C27H27ClN2O3 and a molecular weight of 462.98 g/mol. Its IUPAC name is (2S)-N-[2-(4-chlorophenyl)ethyl]-1-[3-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-chlorophenyl)ethyl]-1-[3-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide
PubChem CID134803964
Molecular FormulaC27H27ClN2O3
Molecular Weight462.98 g/mol
Exact Mass462.17
IUPAC Name(2S)-N-[2-(4-chlorophenyl)ethyl]-1-[3-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide
SMILESCOc1ccccc1-c1cccc(C(=O)N2CCC[C@H]2C(=O)NCCc2ccc(Cl)cc2)c1
InChIInChI=1S/C27H27ClN2O3/c1-33-25-10-3-2-8-23(25)20-6-4-7-21(18-20)27(32)30-17-5-9-24(30)26(31)29-16-15-19-11-13-22(28)14-12-19/h2-4,6-8,10-14,18,24H,5,9,15-17H2,1H3,(H,29,31)/t24-/m0/s1
InChIKeyGNZALOYOZZKOHF-DEOSSOPVSA-N
XLogP4.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-chlorophenyl)ethyl]-1-[3-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(4-chlorophenyl)ethyl]-1-[3-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide (CID 134803964) is (2S)-N-[2-(4-chlorophenyl)ethyl]-1-[3-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(4-chlorophenyl)ethyl]-1-[3-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(4-chlorophenyl)ethyl]-1-[3-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide is COc1ccccc1-c1cccc(C(=O)N2CCC[C@H]2C(=O)NCCc2ccc(Cl)cc2)c1.
What is the InChIKey of (2S)-N-[2-(4-chlorophenyl)ethyl]-1-[3-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is GNZALOYOZZKOHF-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27ClN2O3/c1-33-25-10-3-2-8-23(25)20-6-4-7-21(18-20)27(32)30-17-5-9-24(30)26(31)29-16-15-19-11-13-22(28)14-12-19/h2-4,6-8,10-14,18,24H,5,9,15-17H2,1H3,(H,29,31)/t24-/m0/s1.
What are the key properties of (2S)-N-[2-(4-chlorophenyl)ethyl]-1-[3-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide?
(2S)-N-[2-(4-chlorophenyl)ethyl]-1-[3-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 462.98 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-chlorophenyl)ethyl]-1-[3-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134803964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).