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

C23H29Cl2FN2O2 — CID 145020182

IUPAC(5R)-1-butyl-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)-5-(2-hydroxyethyl)pyrrolidine-2-carboxamide
SMILESC=C(Cl)/C=C\C=C(/F)C1C[C@H](CCO)N(CCCC)C1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C23H29Cl2FN2O2/c1-3-4-12-28-19(11-13-29)15-20(21(26)10-5-7-16(2)24)22(28)23(30)27-18-9-6-8-17(25)14-18/h5-10,14,19-20,22,29H,2-4,11-13,15H2,1H3,(H,27,30)/b7-5-,21-10-/t19-,20?,22?/m0/s1
InChIKeyXVAPRNGULQYILI-QFHDQUHBSA-N
MW455.40 g/mol
LogP5.68
Rot. Bonds10

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

(5R)-1-butyl-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)-5-(2-hydroxyethyl)pyrrolidine-2-carboxamide (PubChem CID 145020182) has the molecular formula C23H29Cl2FN2O2 and a molecular weight of 455.40 g/mol. Its IUPAC name is (5R)-1-butyl-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)-5-(2-hydroxyethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(5R)-1-butyl-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)-5-(2-hydroxyethyl)pyrrolidine-2-carboxamide
PubChem CID145020182
Molecular FormulaC23H29Cl2FN2O2
Molecular Weight455.40 g/mol
Exact Mass454.16
IUPAC Name(5R)-1-butyl-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)-5-(2-hydroxyethyl)pyrrolidine-2-carboxamide
SMILESC=C(Cl)/C=C\C=C(/F)C1C[C@H](CCO)N(CCCC)C1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C23H29Cl2FN2O2/c1-3-4-12-28-19(11-13-29)15-20(21(26)10-5-7-16(2)24)22(28)23(30)27-18-9-6-8-17(25)14-18/h5-10,14,19-20,22,29H,2-4,11-13,15H2,1H3,(H,27,30)/b7-5-,21-10-/t19-,20?,22?/m0/s1
InChIKeyXVAPRNGULQYILI-QFHDQUHBSA-N
XLogP5.68
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.40
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R)-1-butyl-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)-5-(2-hydroxyethyl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide
CID 145020222
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
(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
(5S)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-5-methyl-1-propylpyrrolidine-2-carboxamide
CID 145289480
4-N-(3-chlorophenyl)-1-N-propylcyclohexane-1,4-dicarboxamide
CID 109144371
1-N-(3-chlorophenyl)-2-N-phenylcyclopropane-1,2-dicarboxamide
CID 109140819
(6S)-3-butyl-2-butylimino-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 7320678
N-(3-chlorophenyl)-4-pentylpiperazine-1-carboxamide
CID 17184978
N-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxamide
CID 143538535
1-N-butan-2-yl-2-N-(3-chlorophenyl)cyclopropane-1,2-dicarboxamide
CID 109131711
2-[(3-chlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270444
(5R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopentylmethyl)-5-(hydroxymethyl)pyrrolidine-2-carboxamide
CID 138646518

Frequently Asked Questions

What is the IUPAC name of (5R)-1-butyl-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)-5-(2-hydroxyethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (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) is (5R)-1-butyl-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)-5-(2-hydroxyethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (5R)-1-butyl-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)-5-(2-hydroxyethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (5R)-1-butyl-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)-5-(2-hydroxyethyl)pyrrolidine-2-carboxamide is C=C(Cl)/C=C\C=C(/F)C1C[C@H](CCO)N(CCCC)C1C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of (5R)-1-butyl-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)-5-(2-hydroxyethyl)pyrrolidine-2-carboxamide?
The InChIKey is XVAPRNGULQYILI-QFHDQUHBSA-N. The full InChI is InChI=1S/C23H29Cl2FN2O2/c1-3-4-12-28-19(11-13-29)15-20(21(26)10-5-7-16(2)24)22(28)23(30)27-18-9-6-8-17(25)14-18/h5-10,14,19-20,22,29H,2-4,11-13,15H2,1H3,(H,27,30)/b7-5-,21-10-/t19-,20?,22?/m0/s1.
What are the key properties of (5R)-1-butyl-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)-5-(2-hydroxyethyl)pyrrolidine-2-carboxamide?
(5R)-1-butyl-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)-5-(2-hydroxyethyl)pyrrolidine-2-carboxamide has a molecular weight of 455.40 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-butyl-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)-5-(2-hydroxyethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 145020182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).