(Z,4E)-4-[(3S,4R)-3-[5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-4-(dimethylhydrazinylidene)but-2-enal

C29H34ClF2N5O2 — CID 143937694

IUPAC(Z,4E)-4-[(3S,4R)-3-[5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-4-(dimethylhydrazinylidene)but-2-enal
SMILESCN(C)/N=C(\C=C/C=O)N1C[C@@H](C(=O)N2CCCC(c3ccc(Cl)cc3)NCC2)[C@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C29H34ClF2N5O2/c1-35(2)34-28(6-4-16-38)37-18-24(23-12-11-22(31)17-26(23)32)25(19-37)29(39)36-14-3-5-27(33-13-15-36)20-7-9-21(30)10-8-20/h4,6-12,16-17,24-25,27,33H,3,5,13-15,18-19H2,1-2H3/b6-4-,34-28+/t24-,25+,27?/m0/s1
InChIKeyAICFWZCFUXIFCF-ZASCQVFESA-N
MW558.07 g/mol
LogP4.22
Rot. Bonds6

About (Z,4E)-4-[(3S,4R)-3-[5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-4-(dimethylhydrazinylidene)but-2-enal

(Z,4E)-4-[(3S,4R)-3-[5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-4-(dimethylhydrazinylidene)but-2-enal (PubChem CID 143937694) has the molecular formula C29H34ClF2N5O2 and a molecular weight of 558.07 g/mol. Its IUPAC name is (Z,4E)-4-[(3S,4R)-3-[5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-4-(dimethylhydrazinylidene)but-2-enal.

Molecular Properties

Compound Name(Z,4E)-4-[(3S,4R)-3-[5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-4-(dimethylhydrazinylidene)but-2-enal
PubChem CID143937694
Molecular FormulaC29H34ClF2N5O2
Molecular Weight558.07 g/mol
Exact Mass557.24
IUPAC Name(Z,4E)-4-[(3S,4R)-3-[5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-4-(dimethylhydrazinylidene)but-2-enal
SMILESCN(C)/N=C(\C=C/C=O)N1C[C@@H](C(=O)N2CCCC(c3ccc(Cl)cc3)NCC2)[C@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C29H34ClF2N5O2/c1-35(2)34-28(6-4-16-38)37-18-24(23-12-11-22(31)17-26(23)32)25(19-37)29(39)36-14-3-5-27(33-13-15-36)20-7-9-21(30)10-8-20/h4,6-12,16-17,24-25,27,33H,3,5,13-15,18-19H2,1-2H3/b6-4-,34-28+/t24-,25+,27?/m0/s1
InChIKeyAICFWZCFUXIFCF-ZASCQVFESA-N
XLogP4.22
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.07
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,4E)-4-[(3S,4R)-3-[5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-4-(dimethylhydrazinylidene)but-2-enal?
The IUPAC name of (Z,4E)-4-[(3S,4R)-3-[5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-4-(dimethylhydrazinylidene)but-2-enal (CID 143937694) is (Z,4E)-4-[(3S,4R)-3-[5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-4-(dimethylhydrazinylidene)but-2-enal.
What is the SMILES notation for (Z,4E)-4-[(3S,4R)-3-[5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-4-(dimethylhydrazinylidene)but-2-enal?
The canonical SMILES for (Z,4E)-4-[(3S,4R)-3-[5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-4-(dimethylhydrazinylidene)but-2-enal is CN(C)/N=C(\C=C/C=O)N1C[C@@H](C(=O)N2CCCC(c3ccc(Cl)cc3)NCC2)[C@H](c2ccc(F)cc2F)C1.
What is the InChIKey of (Z,4E)-4-[(3S,4R)-3-[5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-4-(dimethylhydrazinylidene)but-2-enal?
The InChIKey is AICFWZCFUXIFCF-ZASCQVFESA-N. The full InChI is InChI=1S/C29H34ClF2N5O2/c1-35(2)34-28(6-4-16-38)37-18-24(23-12-11-22(31)17-26(23)32)25(19-37)29(39)36-14-3-5-27(33-13-15-36)20-7-9-21(30)10-8-20/h4,6-12,16-17,24-25,27,33H,3,5,13-15,18-19H2,1-2H3/b6-4-,34-28+/t24-,25+,27?/m0/s1.
What are the key properties of (Z,4E)-4-[(3S,4R)-3-[5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-4-(dimethylhydrazinylidene)but-2-enal?
(Z,4E)-4-[(3S,4R)-3-[5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-4-(dimethylhydrazinylidene)but-2-enal has a molecular weight of 558.07 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4E)-4-[(3S,4R)-3-[5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-4-(dimethylhydrazinylidene)but-2-enal is sourced from PubChem (CID 143937694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).