(2S)-N-butyl-1-[3-(3,4-dichlorophenyl)-4-hydroxybenzoyl]pyrrolidine-2-carboxamide

C22H24Cl2N2O3 — CID 44535297

IUPAC(2S)-N-butyl-1-[3-(3,4-dichlorophenyl)-4-hydroxybenzoyl]pyrrolidine-2-carboxamide
SMILESCCCCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C22H24Cl2N2O3/c1-2-3-10-25-21(28)19-5-4-11-26(19)22(29)15-7-9-20(27)16(12-15)14-6-8-17(23)18(24)13-14/h6-9,12-13,19,27H,2-5,10-11H2,1H3,(H,25,28)/t19-/m0/s1
InChIKeyGNFUTWQIBJQXNX-IBGZPJMESA-N
MW435.35 g/mol
LogP4.89
Rot. Bonds6

About (2S)-N-butyl-1-[3-(3,4-dichlorophenyl)-4-hydroxybenzoyl]pyrrolidine-2-carboxamide

(2S)-N-butyl-1-[3-(3,4-dichlorophenyl)-4-hydroxybenzoyl]pyrrolidine-2-carboxamide (PubChem CID 44535297) has the molecular formula C22H24Cl2N2O3 and a molecular weight of 435.35 g/mol. Its IUPAC name is (2S)-N-butyl-1-[3-(3,4-dichlorophenyl)-4-hydroxybenzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-butyl-1-[3-(3,4-dichlorophenyl)-4-hydroxybenzoyl]pyrrolidine-2-carboxamide
PubChem CID44535297
Molecular FormulaC22H24Cl2N2O3
Molecular Weight435.35 g/mol
Exact Mass434.12
IUPAC Name(2S)-N-butyl-1-[3-(3,4-dichlorophenyl)-4-hydroxybenzoyl]pyrrolidine-2-carboxamide
SMILESCCCCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C22H24Cl2N2O3/c1-2-3-10-25-21(28)19-5-4-11-26(19)22(29)15-7-9-20(27)16(12-15)14-6-8-17(23)18(24)13-14/h6-9,12-13,19,27H,2-5,10-11H2,1H3,(H,25,28)/t19-/m0/s1
InChIKeyGNFUTWQIBJQXNX-IBGZPJMESA-N
XLogP4.89
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-1-[3-(3,4-dichlorophenyl)-4-hydroxybenzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-butyl-1-[3-(3,4-dichlorophenyl)-4-hydroxybenzoyl]pyrrolidine-2-carboxamide (CID 44535297) is (2S)-N-butyl-1-[3-(3,4-dichlorophenyl)-4-hydroxybenzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-butyl-1-[3-(3,4-dichlorophenyl)-4-hydroxybenzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-butyl-1-[3-(3,4-dichlorophenyl)-4-hydroxybenzoyl]pyrrolidine-2-carboxamide is CCCCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of (2S)-N-butyl-1-[3-(3,4-dichlorophenyl)-4-hydroxybenzoyl]pyrrolidine-2-carboxamide?
The InChIKey is GNFUTWQIBJQXNX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24Cl2N2O3/c1-2-3-10-25-21(28)19-5-4-11-26(19)22(29)15-7-9-20(27)16(12-15)14-6-8-17(23)18(24)13-14/h6-9,12-13,19,27H,2-5,10-11H2,1H3,(H,25,28)/t19-/m0/s1.
What are the key properties of (2S)-N-butyl-1-[3-(3,4-dichlorophenyl)-4-hydroxybenzoyl]pyrrolidine-2-carboxamide?
(2S)-N-butyl-1-[3-(3,4-dichlorophenyl)-4-hydroxybenzoyl]pyrrolidine-2-carboxamide has a molecular weight of 435.35 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-1-[3-(3,4-dichlorophenyl)-4-hydroxybenzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 44535297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).