N'-[(2Z)-4-(3,4-dichloroanilino)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopenta-2,4-dien-2-yl]-2-fluoroethanimidamide

C23H30Cl2FN5O2 — CID 89394902

IUPACN'-[(2Z)-4-(3,4-dichloroanilino)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopenta-2,4-dien-2-yl]-2-fluoroethanimidamide
SMILESC=C(Nc1ccc(Cl)c(Cl)c1)/C(C)=C(\N=C(\N)CF)C(=O)N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C23H30Cl2FN5O2/c1-15(16(2)28-17-3-4-19(24)20(25)13-17)22(29-21(27)14-26)23(32)31-7-5-18(6-8-31)30-9-11-33-12-10-30/h3-4,13,18,28H,2,5-12,14H2,1H3,(H2,27,29)/b22-15-
InChIKeyUQSURCCETPKKHN-JCMHNJIXSA-N
MW498.43 g/mol
LogP3.84
Rot. Bonds7

About N'-[(2Z)-4-(3,4-dichloroanilino)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopenta-2,4-dien-2-yl]-2-fluoroethanimidamide

N'-[(2Z)-4-(3,4-dichloroanilino)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopenta-2,4-dien-2-yl]-2-fluoroethanimidamide (PubChem CID 89394902) has the molecular formula C23H30Cl2FN5O2 and a molecular weight of 498.43 g/mol. Its IUPAC name is N'-[(2Z)-4-(3,4-dichloroanilino)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopenta-2,4-dien-2-yl]-2-fluoroethanimidamide.

Molecular Properties

Compound NameN'-[(2Z)-4-(3,4-dichloroanilino)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopenta-2,4-dien-2-yl]-2-fluoroethanimidamide
PubChem CID89394902
Molecular FormulaC23H30Cl2FN5O2
Molecular Weight498.43 g/mol
Exact Mass497.18
IUPAC NameN'-[(2Z)-4-(3,4-dichloroanilino)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopenta-2,4-dien-2-yl]-2-fluoroethanimidamide
SMILESC=C(Nc1ccc(Cl)c(Cl)c1)/C(C)=C(\N=C(\N)CF)C(=O)N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C23H30Cl2FN5O2/c1-15(16(2)28-17-3-4-19(24)20(25)13-17)22(29-21(27)14-26)23(32)31-7-5-18(6-8-31)30-9-11-33-12-10-30/h3-4,13,18,28H,2,5-12,14H2,1H3,(H2,27,29)/b22-15-
InChIKeyUQSURCCETPKKHN-JCMHNJIXSA-N
XLogP3.84
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.43
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(2Z)-4-(3,4-dichloroanilino)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopenta-2,4-dien-2-yl]-2-fluoroethanimidamide?
The IUPAC name of N'-[(2Z)-4-(3,4-dichloroanilino)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopenta-2,4-dien-2-yl]-2-fluoroethanimidamide (CID 89394902) is N'-[(2Z)-4-(3,4-dichloroanilino)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopenta-2,4-dien-2-yl]-2-fluoroethanimidamide.
What is the SMILES notation for N'-[(2Z)-4-(3,4-dichloroanilino)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopenta-2,4-dien-2-yl]-2-fluoroethanimidamide?
The canonical SMILES for N'-[(2Z)-4-(3,4-dichloroanilino)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopenta-2,4-dien-2-yl]-2-fluoroethanimidamide is C=C(Nc1ccc(Cl)c(Cl)c1)/C(C)=C(\N=C(\N)CF)C(=O)N1CCC(N2CCOCC2)CC1.
What is the InChIKey of N'-[(2Z)-4-(3,4-dichloroanilino)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopenta-2,4-dien-2-yl]-2-fluoroethanimidamide?
The InChIKey is UQSURCCETPKKHN-JCMHNJIXSA-N. The full InChI is InChI=1S/C23H30Cl2FN5O2/c1-15(16(2)28-17-3-4-19(24)20(25)13-17)22(29-21(27)14-26)23(32)31-7-5-18(6-8-31)30-9-11-33-12-10-30/h3-4,13,18,28H,2,5-12,14H2,1H3,(H2,27,29)/b22-15-.
What are the key properties of N'-[(2Z)-4-(3,4-dichloroanilino)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopenta-2,4-dien-2-yl]-2-fluoroethanimidamide?
N'-[(2Z)-4-(3,4-dichloroanilino)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopenta-2,4-dien-2-yl]-2-fluoroethanimidamide has a molecular weight of 498.43 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2Z)-4-(3,4-dichloroanilino)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopenta-2,4-dien-2-yl]-2-fluoroethanimidamide is sourced from PubChem (CID 89394902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).