N-[(1S)-5-chloro-4-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]cyclohexa-2,4-dien-1-yl]-N-methyl-N'-[(2Z)-penta-2,4-dien-2-yl]ethanimidamide

C26H33ClFN3 — CID 134268102

IUPACN-[(1S)-5-chloro-4-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]cyclohexa-2,4-dien-1-yl]-N-methyl-N'-[(2Z)-penta-2,4-dien-2-yl]ethanimidamide
SMILESC=C/C=C(C)\N=C(/C)N(C)[C@@H]1C=CC(N2CCC(Cc3ccccc3F)CC2)=C(Cl)C1
InChIInChI=1S/C26H33ClFN3/c1-5-8-19(2)29-20(3)30(4)23-11-12-26(24(27)18-23)31-15-13-21(14-16-31)17-22-9-6-7-10-25(22)28/h5-12,21,23H,1,13-18H2,2-4H3/b19-8-,29-20+/t23-/m1/s1
InChIKeyOTKZCGVHUOTNRG-MIHJQURJSA-N
MW442.02 g/mol
LogP6.30
Rot. Bonds6

About N-[(1S)-5-chloro-4-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]cyclohexa-2,4-dien-1-yl]-N-methyl-N'-[(2Z)-penta-2,4-dien-2-yl]ethanimidamide

N-[(1S)-5-chloro-4-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]cyclohexa-2,4-dien-1-yl]-N-methyl-N'-[(2Z)-penta-2,4-dien-2-yl]ethanimidamide (PubChem CID 134268102) has the molecular formula C26H33ClFN3 and a molecular weight of 442.02 g/mol. Its IUPAC name is N-[(1S)-5-chloro-4-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]cyclohexa-2,4-dien-1-yl]-N-methyl-N'-[(2Z)-penta-2,4-dien-2-yl]ethanimidamide.

Molecular Properties

Compound NameN-[(1S)-5-chloro-4-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]cyclohexa-2,4-dien-1-yl]-N-methyl-N'-[(2Z)-penta-2,4-dien-2-yl]ethanimidamide
PubChem CID134268102
Molecular FormulaC26H33ClFN3
Molecular Weight442.02 g/mol
Exact Mass441.23
IUPAC NameN-[(1S)-5-chloro-4-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]cyclohexa-2,4-dien-1-yl]-N-methyl-N'-[(2Z)-penta-2,4-dien-2-yl]ethanimidamide
SMILESC=C/C=C(C)\N=C(/C)N(C)[C@@H]1C=CC(N2CCC(Cc3ccccc3F)CC2)=C(Cl)C1
InChIInChI=1S/C26H33ClFN3/c1-5-8-19(2)29-20(3)30(4)23-11-12-26(24(27)18-23)31-15-13-21(14-16-31)17-22-9-6-7-10-25(22)28/h5-12,21,23H,1,13-18H2,2-4H3/b19-8-,29-20+/t23-/m1/s1
InChIKeyOTKZCGVHUOTNRG-MIHJQURJSA-N
XLogP6.30
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.02
LogP ≤ 56.30
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-5-chloro-4-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]cyclohexa-2,4-dien-1-yl]-N-methyl-N'-[(2Z)-penta-2,4-dien-2-yl]ethanimidamide?
The IUPAC name of N-[(1S)-5-chloro-4-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]cyclohexa-2,4-dien-1-yl]-N-methyl-N'-[(2Z)-penta-2,4-dien-2-yl]ethanimidamide (CID 134268102) is N-[(1S)-5-chloro-4-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]cyclohexa-2,4-dien-1-yl]-N-methyl-N'-[(2Z)-penta-2,4-dien-2-yl]ethanimidamide.
What is the SMILES notation for N-[(1S)-5-chloro-4-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]cyclohexa-2,4-dien-1-yl]-N-methyl-N'-[(2Z)-penta-2,4-dien-2-yl]ethanimidamide?
The canonical SMILES for N-[(1S)-5-chloro-4-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]cyclohexa-2,4-dien-1-yl]-N-methyl-N'-[(2Z)-penta-2,4-dien-2-yl]ethanimidamide is C=C/C=C(C)\N=C(/C)N(C)[C@@H]1C=CC(N2CCC(Cc3ccccc3F)CC2)=C(Cl)C1.
What is the InChIKey of N-[(1S)-5-chloro-4-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]cyclohexa-2,4-dien-1-yl]-N-methyl-N'-[(2Z)-penta-2,4-dien-2-yl]ethanimidamide?
The InChIKey is OTKZCGVHUOTNRG-MIHJQURJSA-N. The full InChI is InChI=1S/C26H33ClFN3/c1-5-8-19(2)29-20(3)30(4)23-11-12-26(24(27)18-23)31-15-13-21(14-16-31)17-22-9-6-7-10-25(22)28/h5-12,21,23H,1,13-18H2,2-4H3/b19-8-,29-20+/t23-/m1/s1.
What are the key properties of N-[(1S)-5-chloro-4-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]cyclohexa-2,4-dien-1-yl]-N-methyl-N'-[(2Z)-penta-2,4-dien-2-yl]ethanimidamide?
N-[(1S)-5-chloro-4-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]cyclohexa-2,4-dien-1-yl]-N-methyl-N'-[(2Z)-penta-2,4-dien-2-yl]ethanimidamide has a molecular weight of 442.02 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-5-chloro-4-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]cyclohexa-2,4-dien-1-yl]-N-methyl-N'-[(2Z)-penta-2,4-dien-2-yl]ethanimidamide is sourced from PubChem (CID 134268102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).