N-[2-[11-[2-(4-fluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-2,7-dimethyl-3,6,9-trimethylidenedodeca-1,4,7,10-tetraenyl]iminopropyl]-N-methylbutanamide

C32H44FN5O — CID 123998586

IUPACN-[2-[11-[2-(4-fluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-2,7-dimethyl-3,6,9-trimethylidenedodeca-1,4,7,10-tetraenyl]iminopropyl]-N-methylbutanamide
SMILESC=C(C=C(C)C(=C)C=CC(=C)C(C)=C/N=C(\C)CN(C)C(=O)CCC)C=C(C)c1cnc(C2CC(F)CN2)[nH]1
InChIInChI=1S/C32H44FN5O/c1-10-11-31(39)38(9)20-27(8)34-17-26(7)23(4)13-12-22(3)24(5)14-21(2)15-25(6)30-19-36-32(37-30)29-16-28(33)18-35-29/h12-15,17,19,28-29,35H,2-4,10-11,16,18,20H2,1,5-9H3,(H,36,37)/b13-12?,24-14?,25-15?,26-17?,34-27+
InChIKeySQMHVLNFNVTJCH-UKGRMVAKSA-N
MW533.74 g/mol
LogP6.98
Rot. Bonds13

About N-[2-[11-[2-(4-fluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-2,7-dimethyl-3,6,9-trimethylidenedodeca-1,4,7,10-tetraenyl]iminopropyl]-N-methylbutanamide

N-[2-[11-[2-(4-fluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-2,7-dimethyl-3,6,9-trimethylidenedodeca-1,4,7,10-tetraenyl]iminopropyl]-N-methylbutanamide (PubChem CID 123998586) has the molecular formula C32H44FN5O and a molecular weight of 533.74 g/mol. Its IUPAC name is N-[2-[11-[2-(4-fluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-2,7-dimethyl-3,6,9-trimethylidenedodeca-1,4,7,10-tetraenyl]iminopropyl]-N-methylbutanamide.

Molecular Properties

Compound NameN-[2-[11-[2-(4-fluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-2,7-dimethyl-3,6,9-trimethylidenedodeca-1,4,7,10-tetraenyl]iminopropyl]-N-methylbutanamide
PubChem CID123998586
Molecular FormulaC32H44FN5O
Molecular Weight533.74 g/mol
Exact Mass533.35
IUPAC NameN-[2-[11-[2-(4-fluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-2,7-dimethyl-3,6,9-trimethylidenedodeca-1,4,7,10-tetraenyl]iminopropyl]-N-methylbutanamide
SMILESC=C(C=C(C)C(=C)C=CC(=C)C(C)=C/N=C(\C)CN(C)C(=O)CCC)C=C(C)c1cnc(C2CC(F)CN2)[nH]1
InChIInChI=1S/C32H44FN5O/c1-10-11-31(39)38(9)20-27(8)34-17-26(7)23(4)13-12-22(3)24(5)14-21(2)15-25(6)30-19-36-32(37-30)29-16-28(33)18-35-29/h12-15,17,19,28-29,35H,2-4,10-11,16,18,20H2,1,5-9H3,(H,36,37)/b13-12?,24-14?,25-15?,26-17?,34-27+
InChIKeySQMHVLNFNVTJCH-UKGRMVAKSA-N
XLogP6.98
TPSA73.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.74
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[11-[2-(4-fluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-2,7-dimethyl-3,6,9-trimethylidenedodeca-1,4,7,10-tetraenyl]iminopropyl]-N-methylbutanamide?
The IUPAC name of N-[2-[11-[2-(4-fluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-2,7-dimethyl-3,6,9-trimethylidenedodeca-1,4,7,10-tetraenyl]iminopropyl]-N-methylbutanamide (CID 123998586) is N-[2-[11-[2-(4-fluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-2,7-dimethyl-3,6,9-trimethylidenedodeca-1,4,7,10-tetraenyl]iminopropyl]-N-methylbutanamide.
What is the SMILES notation for N-[2-[11-[2-(4-fluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-2,7-dimethyl-3,6,9-trimethylidenedodeca-1,4,7,10-tetraenyl]iminopropyl]-N-methylbutanamide?
The canonical SMILES for N-[2-[11-[2-(4-fluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-2,7-dimethyl-3,6,9-trimethylidenedodeca-1,4,7,10-tetraenyl]iminopropyl]-N-methylbutanamide is C=C(C=C(C)C(=C)C=CC(=C)C(C)=C/N=C(\C)CN(C)C(=O)CCC)C=C(C)c1cnc(C2CC(F)CN2)[nH]1.
What is the InChIKey of N-[2-[11-[2-(4-fluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-2,7-dimethyl-3,6,9-trimethylidenedodeca-1,4,7,10-tetraenyl]iminopropyl]-N-methylbutanamide?
The InChIKey is SQMHVLNFNVTJCH-UKGRMVAKSA-N. The full InChI is InChI=1S/C32H44FN5O/c1-10-11-31(39)38(9)20-27(8)34-17-26(7)23(4)13-12-22(3)24(5)14-21(2)15-25(6)30-19-36-32(37-30)29-16-28(33)18-35-29/h12-15,17,19,28-29,35H,2-4,10-11,16,18,20H2,1,5-9H3,(H,36,37)/b13-12?,24-14?,25-15?,26-17?,34-27+.
What are the key properties of N-[2-[11-[2-(4-fluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-2,7-dimethyl-3,6,9-trimethylidenedodeca-1,4,7,10-tetraenyl]iminopropyl]-N-methylbutanamide?
N-[2-[11-[2-(4-fluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-2,7-dimethyl-3,6,9-trimethylidenedodeca-1,4,7,10-tetraenyl]iminopropyl]-N-methylbutanamide has a molecular weight of 533.74 g/mol, XLogP of 6.98, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[11-[2-(4-fluoropyrrolidin-2-yl)-1H-imidazol-5-yl]-2,7-dimethyl-3,6,9-trimethylidenedodeca-1,4,7,10-tetraenyl]iminopropyl]-N-methylbutanamide is sourced from PubChem (CID 123998586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).