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

C26H25ClN2O3 — CID 134801832

IUPACN-[(4-chlorophenyl)methyl]-1-[3-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(-c2cccc(C(=O)N3CCCC3C(=O)NCc3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C26H25ClN2O3/c1-32-23-8-3-6-20(16-23)19-5-2-7-21(15-19)26(31)29-14-4-9-24(29)25(30)28-17-18-10-12-22(27)13-11-18/h2-3,5-8,10-13,15-16,24H,4,9,14,17H2,1H3,(H,28,30)
InChIKeyWFPYUBBCKVAQNM-UHFFFAOYSA-N
MW448.95 g/mol
LogP4.94
Rot. Bonds6

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

N-[(4-chlorophenyl)methyl]-1-[3-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide (PubChem CID 134801832) has the molecular formula C26H25ClN2O3 and a molecular weight of 448.95 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-[3-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-[3-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide
PubChem CID134801832
Molecular FormulaC26H25ClN2O3
Molecular Weight448.95 g/mol
Exact Mass448.16
IUPAC NameN-[(4-chlorophenyl)methyl]-1-[3-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(-c2cccc(C(=O)N3CCCC3C(=O)NCc3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C26H25ClN2O3/c1-32-23-8-3-6-20(16-23)19-5-2-7-21(15-19)26(31)29-14-4-9-24(29)25(30)28-17-18-10-12-22(27)13-11-18/h2-3,5-8,10-13,15-16,24H,4,9,14,17H2,1H3,(H,28,30)
InChIKeyWFPYUBBCKVAQNM-UHFFFAOYSA-N
XLogP4.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-[3-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-[3-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide (CID 134801832) is N-[(4-chlorophenyl)methyl]-1-[3-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-[3-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-[3-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide is COc1cccc(-c2cccc(C(=O)N3CCCC3C(=O)NCc3ccc(Cl)cc3)c2)c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-[3-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is WFPYUBBCKVAQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O3/c1-32-23-8-3-6-20(16-23)19-5-2-7-21(15-19)26(31)29-14-4-9-24(29)25(30)28-17-18-10-12-22(27)13-11-18/h2-3,5-8,10-13,15-16,24H,4,9,14,17H2,1H3,(H,28,30).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-[3-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide?
N-[(4-chlorophenyl)methyl]-1-[3-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 448.95 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-[3-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134801832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).