3-[(2Z,4Z)-1-chloro-2-fluorohexa-2,4-dien-3-yl]-4-(4-chloro-2-formamidophenyl)-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide

C26H35Cl2FN4O3 — CID 143284543

IUPAC3-[(2Z,4Z)-1-chloro-2-fluorohexa-2,4-dien-3-yl]-4-(4-chloro-2-formamidophenyl)-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide
SMILESC/C=C\C(=C(\F)CCl)C1C(c2ccc(Cl)cc2NC=O)CN(C)C1C(=O)NCCCN1CCOCC1
InChIInChI=1S/C26H35Cl2FN4O3/c1-3-5-20(22(29)15-27)24-21(19-7-6-18(28)14-23(19)31-17-34)16-32(2)25(24)26(35)30-8-4-9-33-10-12-36-13-11-33/h3,5-7,14,17,21,24-25H,4,8-13,15-16H2,1-2H3,(H,30,35)(H,31,34)/b5-3-,22-20-
InChIKeyKHKUQYYSQQNAHD-MRYYLKFUSA-N
MW541.50 g/mol
LogP3.80
Rot. Bonds11

About 3-[(2Z,4Z)-1-chloro-2-fluorohexa-2,4-dien-3-yl]-4-(4-chloro-2-formamidophenyl)-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide

3-[(2Z,4Z)-1-chloro-2-fluorohexa-2,4-dien-3-yl]-4-(4-chloro-2-formamidophenyl)-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide (PubChem CID 143284543) has the molecular formula C26H35Cl2FN4O3 and a molecular weight of 541.50 g/mol. Its IUPAC name is 3-[(2Z,4Z)-1-chloro-2-fluorohexa-2,4-dien-3-yl]-4-(4-chloro-2-formamidophenyl)-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name3-[(2Z,4Z)-1-chloro-2-fluorohexa-2,4-dien-3-yl]-4-(4-chloro-2-formamidophenyl)-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide
PubChem CID143284543
Molecular FormulaC26H35Cl2FN4O3
Molecular Weight541.50 g/mol
Exact Mass540.21
IUPAC Name3-[(2Z,4Z)-1-chloro-2-fluorohexa-2,4-dien-3-yl]-4-(4-chloro-2-formamidophenyl)-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide
SMILESC/C=C\C(=C(\F)CCl)C1C(c2ccc(Cl)cc2NC=O)CN(C)C1C(=O)NCCCN1CCOCC1
InChIInChI=1S/C26H35Cl2FN4O3/c1-3-5-20(22(29)15-27)24-21(19-7-6-18(28)14-23(19)31-17-34)16-32(2)25(24)26(35)30-8-4-9-33-10-12-36-13-11-33/h3,5-7,14,17,21,24-25H,4,8-13,15-16H2,1-2H3,(H,30,35)(H,31,34)/b5-3-,22-20-
InChIKeyKHKUQYYSQQNAHD-MRYYLKFUSA-N
XLogP3.80
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.50
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(2Z,4Z)-1-chloro-2-fluorohexa-2,4-dien-3-yl]-4-(4-chloro-2-formamidophenyl)-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

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CID 108518449
6-chloro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
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(2R)-6-chloro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28632153
3,4-difluoro-N-(4-morpholin-4-ylbutyl)benzamide
CID 51082239
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 92641834
7-chloro-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43925949
1-(4-chlorobenzoyl)-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide
CID 30532268
1-N-(2,5-dichlorophenyl)-2-N-(2-morpholin-4-ylethyl)cyclopropane-1,2-dicarboxamide
CID 109133945
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
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3-(2,4-dichlorophenyl)-N-(3-morpholin-4-ylpropylcarbamothioyl)prop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,4Z)-1-chloro-2-fluorohexa-2,4-dien-3-yl]-4-(4-chloro-2-formamidophenyl)-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of 3-[(2Z,4Z)-1-chloro-2-fluorohexa-2,4-dien-3-yl]-4-(4-chloro-2-formamidophenyl)-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide (CID 143284543) is 3-[(2Z,4Z)-1-chloro-2-fluorohexa-2,4-dien-3-yl]-4-(4-chloro-2-formamidophenyl)-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 3-[(2Z,4Z)-1-chloro-2-fluorohexa-2,4-dien-3-yl]-4-(4-chloro-2-formamidophenyl)-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 3-[(2Z,4Z)-1-chloro-2-fluorohexa-2,4-dien-3-yl]-4-(4-chloro-2-formamidophenyl)-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide is C/C=C\C(=C(\F)CCl)C1C(c2ccc(Cl)cc2NC=O)CN(C)C1C(=O)NCCCN1CCOCC1.
What is the InChIKey of 3-[(2Z,4Z)-1-chloro-2-fluorohexa-2,4-dien-3-yl]-4-(4-chloro-2-formamidophenyl)-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is KHKUQYYSQQNAHD-MRYYLKFUSA-N. The full InChI is InChI=1S/C26H35Cl2FN4O3/c1-3-5-20(22(29)15-27)24-21(19-7-6-18(28)14-23(19)31-17-34)16-32(2)25(24)26(35)30-8-4-9-33-10-12-36-13-11-33/h3,5-7,14,17,21,24-25H,4,8-13,15-16H2,1-2H3,(H,30,35)(H,31,34)/b5-3-,22-20-.
What are the key properties of 3-[(2Z,4Z)-1-chloro-2-fluorohexa-2,4-dien-3-yl]-4-(4-chloro-2-formamidophenyl)-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide?
3-[(2Z,4Z)-1-chloro-2-fluorohexa-2,4-dien-3-yl]-4-(4-chloro-2-formamidophenyl)-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 541.50 g/mol, XLogP of 3.80, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z,4Z)-1-chloro-2-fluorohexa-2,4-dien-3-yl]-4-(4-chloro-2-formamidophenyl)-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143284543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).