N'-[4-ethenyl-1-[(4R)-2-methylheptan-4-yl]-2,5-dihydropyrrol-3-yl]-N-[(3Z)-7,7,7-trifluoro-5-methylidenehepta-1,3-dien-2-yl]ethanimidamide

C24H36F3N3 — CID 156640751

IUPACN'-[4-ethenyl-1-[(4R)-2-methylheptan-4-yl]-2,5-dihydropyrrol-3-yl]-N-[(3Z)-7,7,7-trifluoro-5-methylidenehepta-1,3-dien-2-yl]ethanimidamide
SMILESC=CC1=C(/N=C(\C)NC(=C)/C=C\C(=C)CC(F)(F)F)CN([C@H](CCC)CC(C)C)C1
InChIInChI=1S/C24H36F3N3/c1-8-10-22(13-17(3)4)30-15-21(9-2)23(16-30)29-20(7)28-19(6)12-11-18(5)14-24(25,26)27/h9,11-12,17,22H,2,5-6,8,10,13-16H2,1,3-4,7H3,(H,28,29)/b12-11-/t22-/m1/s1
InChIKeyDFMOBEGETLTIRW-SSSWZJSRSA-N
MW423.57 g/mol
LogP6.54
Rot. Bonds11

About N'-[4-ethenyl-1-[(4R)-2-methylheptan-4-yl]-2,5-dihydropyrrol-3-yl]-N-[(3Z)-7,7,7-trifluoro-5-methylidenehepta-1,3-dien-2-yl]ethanimidamide

N'-[4-ethenyl-1-[(4R)-2-methylheptan-4-yl]-2,5-dihydropyrrol-3-yl]-N-[(3Z)-7,7,7-trifluoro-5-methylidenehepta-1,3-dien-2-yl]ethanimidamide (PubChem CID 156640751) has the molecular formula C24H36F3N3 and a molecular weight of 423.57 g/mol. Its IUPAC name is N'-[4-ethenyl-1-[(4R)-2-methylheptan-4-yl]-2,5-dihydropyrrol-3-yl]-N-[(3Z)-7,7,7-trifluoro-5-methylidenehepta-1,3-dien-2-yl]ethanimidamide.

Molecular Properties

Compound NameN'-[4-ethenyl-1-[(4R)-2-methylheptan-4-yl]-2,5-dihydropyrrol-3-yl]-N-[(3Z)-7,7,7-trifluoro-5-methylidenehepta-1,3-dien-2-yl]ethanimidamide
PubChem CID156640751
Molecular FormulaC24H36F3N3
Molecular Weight423.57 g/mol
Exact Mass423.29
IUPAC NameN'-[4-ethenyl-1-[(4R)-2-methylheptan-4-yl]-2,5-dihydropyrrol-3-yl]-N-[(3Z)-7,7,7-trifluoro-5-methylidenehepta-1,3-dien-2-yl]ethanimidamide
SMILESC=CC1=C(/N=C(\C)NC(=C)/C=C\C(=C)CC(F)(F)F)CN([C@H](CCC)CC(C)C)C1
InChIInChI=1S/C24H36F3N3/c1-8-10-22(13-17(3)4)30-15-21(9-2)23(16-30)29-20(7)28-19(6)12-11-18(5)14-24(25,26)27/h9,11-12,17,22H,2,5-6,8,10,13-16H2,1,3-4,7H3,(H,28,29)/b12-11-/t22-/m1/s1
InChIKeyDFMOBEGETLTIRW-SSSWZJSRSA-N
XLogP6.54
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.57
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N',2-dimethyl-N-[(2Z)-1-methyl-2-[(3Z,5Z)-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]piperidin-3-yl]cyclopentene-1-carboximidamide
CID 178040178

Frequently Asked Questions

What is the IUPAC name of N'-[4-ethenyl-1-[(4R)-2-methylheptan-4-yl]-2,5-dihydropyrrol-3-yl]-N-[(3Z)-7,7,7-trifluoro-5-methylidenehepta-1,3-dien-2-yl]ethanimidamide?
The IUPAC name of N'-[4-ethenyl-1-[(4R)-2-methylheptan-4-yl]-2,5-dihydropyrrol-3-yl]-N-[(3Z)-7,7,7-trifluoro-5-methylidenehepta-1,3-dien-2-yl]ethanimidamide (CID 156640751) is N'-[4-ethenyl-1-[(4R)-2-methylheptan-4-yl]-2,5-dihydropyrrol-3-yl]-N-[(3Z)-7,7,7-trifluoro-5-methylidenehepta-1,3-dien-2-yl]ethanimidamide.
What is the SMILES notation for N'-[4-ethenyl-1-[(4R)-2-methylheptan-4-yl]-2,5-dihydropyrrol-3-yl]-N-[(3Z)-7,7,7-trifluoro-5-methylidenehepta-1,3-dien-2-yl]ethanimidamide?
The canonical SMILES for N'-[4-ethenyl-1-[(4R)-2-methylheptan-4-yl]-2,5-dihydropyrrol-3-yl]-N-[(3Z)-7,7,7-trifluoro-5-methylidenehepta-1,3-dien-2-yl]ethanimidamide is C=CC1=C(/N=C(\C)NC(=C)/C=C\C(=C)CC(F)(F)F)CN([C@H](CCC)CC(C)C)C1.
What is the InChIKey of N'-[4-ethenyl-1-[(4R)-2-methylheptan-4-yl]-2,5-dihydropyrrol-3-yl]-N-[(3Z)-7,7,7-trifluoro-5-methylidenehepta-1,3-dien-2-yl]ethanimidamide?
The InChIKey is DFMOBEGETLTIRW-SSSWZJSRSA-N. The full InChI is InChI=1S/C24H36F3N3/c1-8-10-22(13-17(3)4)30-15-21(9-2)23(16-30)29-20(7)28-19(6)12-11-18(5)14-24(25,26)27/h9,11-12,17,22H,2,5-6,8,10,13-16H2,1,3-4,7H3,(H,28,29)/b12-11-/t22-/m1/s1.
What are the key properties of N'-[4-ethenyl-1-[(4R)-2-methylheptan-4-yl]-2,5-dihydropyrrol-3-yl]-N-[(3Z)-7,7,7-trifluoro-5-methylidenehepta-1,3-dien-2-yl]ethanimidamide?
N'-[4-ethenyl-1-[(4R)-2-methylheptan-4-yl]-2,5-dihydropyrrol-3-yl]-N-[(3Z)-7,7,7-trifluoro-5-methylidenehepta-1,3-dien-2-yl]ethanimidamide has a molecular weight of 423.57 g/mol, XLogP of 6.54, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-ethenyl-1-[(4R)-2-methylheptan-4-yl]-2,5-dihydropyrrol-3-yl]-N-[(3Z)-7,7,7-trifluoro-5-methylidenehepta-1,3-dien-2-yl]ethanimidamide is sourced from PubChem (CID 156640751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).