N-[4-(azepane-1-carbonyl)phenyl]-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxamide

C25H27Cl2N3O3 — CID 55887233

IUPACN-[4-(azepane-1-carbonyl)phenyl]-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H27Cl2N3O3/c26-19-14-18(15-20(27)16-19)25(33)30-13-5-6-22(30)23(31)28-21-9-7-17(8-10-21)24(32)29-11-3-1-2-4-12-29/h7-10,14-16,22H,1-6,11-13H2,(H,28,31)
InChIKeyDEMAWYFVQCJLFL-UHFFFAOYSA-N
MW488.42 g/mol
LogP5.25
Rot. Bonds4

About N-[4-(azepane-1-carbonyl)phenyl]-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxamide

N-[4-(azepane-1-carbonyl)phenyl]-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxamide (PubChem CID 55887233) has the molecular formula C25H27Cl2N3O3 and a molecular weight of 488.42 g/mol. Its IUPAC name is N-[4-(azepane-1-carbonyl)phenyl]-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(azepane-1-carbonyl)phenyl]-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxamide
PubChem CID55887233
Molecular FormulaC25H27Cl2N3O3
Molecular Weight488.42 g/mol
Exact Mass487.14
IUPAC NameN-[4-(azepane-1-carbonyl)phenyl]-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H27Cl2N3O3/c26-19-14-18(15-20(27)16-19)25(33)30-13-5-6-22(30)23(31)28-21-9-7-17(8-10-21)24(32)29-11-3-1-2-4-12-29/h7-10,14-16,22H,1-6,11-13H2,(H,28,31)
InChIKeyDEMAWYFVQCJLFL-UHFFFAOYSA-N
XLogP5.25
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.42
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2-methoxybenzoyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-2-carboxamide
CID 55625538
1-(3,5-dichlorobenzoyl)-N-[4-(sulfamoylmethyl)phenyl]pyrrolidine-2-carboxamide
CID 55615882
3,5-dichloro-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 26167664
1-[4-(aminomethyl)benzoyl]-N-(3,5-dichlorophenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119293629
(2S)-1-(3,5-dichlorobenzoyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-2-carboxamide
CID 35702321
N-[[4-(carbamoylamino)phenyl]methyl]-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 55615927
N-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 71685426
1-(4-bromobenzoyl)-N-(3-chloro-5-fluorophenyl)pyrrolidine-2-carboxamide
CID 167748566
1-(3,5-dichlorobenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-2-carboxamide
CID 55607785
(2R)-1-[(2R)-1-(4-formylbenzoyl)pyrrolidine-2-carbonyl]-N-(4-formylphenyl)pyrrolidine-2-carboxamide
CID 170549537
(2S)-1-(4-chlorobenzoyl)-N-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 92664894
(2S)-N-(4-chlorophenyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 110286201

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepane-1-carbonyl)phenyl]-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[4-(azepane-1-carbonyl)phenyl]-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxamide (CID 55887233) is N-[4-(azepane-1-carbonyl)phenyl]-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[4-(azepane-1-carbonyl)phenyl]-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[4-(azepane-1-carbonyl)phenyl]-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxamide is O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[4-(azepane-1-carbonyl)phenyl]-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is DEMAWYFVQCJLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N3O3/c26-19-14-18(15-20(27)16-19)25(33)30-13-5-6-22(30)23(31)28-21-9-7-17(8-10-21)24(32)29-11-3-1-2-4-12-29/h7-10,14-16,22H,1-6,11-13H2,(H,28,31).
What are the key properties of N-[4-(azepane-1-carbonyl)phenyl]-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxamide?
N-[4-(azepane-1-carbonyl)phenyl]-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 488.42 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepane-1-carbonyl)phenyl]-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55887233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).