3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide

C17H17Cl2FN2O — CID 145020222

IUPAC3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide
SMILESC=C(Cl)/C=C\C=C(/F)C1CCNC1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H17Cl2FN2O/c1-11(18)4-2-7-15(20)14-8-9-21-16(14)17(23)22-13-6-3-5-12(19)10-13/h2-7,10,14,16,21H,1,8-9H2,(H,22,23)/b4-2-,15-7-
InChIKeyWHAQSGAHKPCWCR-RELLSSSUSA-N
MW355.24 g/mol
LogP4.42
Rot. Bonds5

About 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide

3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide (PubChem CID 145020222) has the molecular formula C17H17Cl2FN2O and a molecular weight of 355.24 g/mol. Its IUPAC name is 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide
PubChem CID145020222
Molecular FormulaC17H17Cl2FN2O
Molecular Weight355.24 g/mol
Exact Mass354.07
IUPAC Name3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide
SMILESC=C(Cl)/C=C\C=C(/F)C1CCNC1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H17Cl2FN2O/c1-11(18)4-2-7-15(20)14-8-9-21-16(14)17(23)22-13-6-3-5-12(19)10-13/h2-7,10,14,16,21H,1,8-9H2,(H,22,23)/b4-2-,15-7-
InChIKeyWHAQSGAHKPCWCR-RELLSSSUSA-N
XLogP4.42
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5R)-1-butyl-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)-5-(2-hydroxyethyl)pyrrolidine-2-carboxamide
CID 145020182
N-(3-chlorophenyl)pyrrolidine-3-carboxamide
CID 63006640
1-N-(3-chlorophenyl)-2-N-phenylcyclopropane-1,2-dicarboxamide
CID 109140819
3-[(3-chlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103549836
(2R)-N-(3-chlorophenyl)piperidine-2-carboxamide;hydrochloride
CID 119671014
methyl 4-[[(3S)-4-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-5-[(3-chlorophenyl)carbamoyl]-1-(2-methoxyethyl)pyrrolidine-3-carbonyl]-methylamino]benzoate
CID 144988360
2-[(3-chlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270444
(4S)-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-2-N-(3-chlorophenyl)-1-[(3-ethoxyphenyl)methyl]-4-N,5-dimethylpyrrolidine-2,4-dicarboxamide;ethane
CID 144988439
N-(3-chlorophenyl)oxolane-3-carboxamide
CID 47443169
N-(3-acetamidophenyl)-3-methylpyrrolidine-2-carboxamide
CID 102777091
trans-(1R,2R)-N-(3-chlorophenyl)-2-phenylcyclopropane-1-carboxamide
CID 792382
4-N-(3-chlorophenyl)-1-N-(4-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150478

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide?
The IUPAC name of 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide (CID 145020222) is 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide is C=C(Cl)/C=C\C=C(/F)C1CCNC1C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide?
The InChIKey is WHAQSGAHKPCWCR-RELLSSSUSA-N. The full InChI is InChI=1S/C17H17Cl2FN2O/c1-11(18)4-2-7-15(20)14-8-9-21-16(14)17(23)22-13-6-3-5-12(19)10-13/h2-7,10,14,16,21H,1,8-9H2,(H,22,23)/b4-2-,15-7-.
What are the key properties of 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide?
3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide has a molecular weight of 355.24 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 145020222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).