N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;2-prop-2-enyl-3H-pyrrole

C30H37F3N4 — CID 171097468

IUPACN-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;2-prop-2-enyl-3H-pyrrole
SMILESC=C(NCc1ccccc1)C1CCCN1C.C=CCC1=NC=CC1.Fc1ncccc1C1CC(F)(F)C1
InChIInChI=1S/C14H20N2.C9H8F3N.C7H9N/c1-12(14-9-6-10-16(14)2)15-11-13-7-4-3-5-8-13;10-8-7(2-1-3-13-8)6-4-9(11,12)5-6;1-2-4-7-5-3-6-8-7/h3-5,7-8,14-15H,1,6,9-11H2,2H3;1-3,6H,4-5H2;2-3,6H,1,4-5H2
InChIKeyPCVKZLBQGPPSIQ-UHFFFAOYSA-N
MW510.65 g/mol
LogP7.04
Rot. Bonds7

About N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;2-prop-2-enyl-3H-pyrrole

N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;2-prop-2-enyl-3H-pyrrole (PubChem CID 171097468) has the molecular formula C30H37F3N4 and a molecular weight of 510.65 g/mol. Its IUPAC name is N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;2-prop-2-enyl-3H-pyrrole.

Molecular Properties

Compound NameN-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;2-prop-2-enyl-3H-pyrrole
PubChem CID171097468
Molecular FormulaC30H37F3N4
Molecular Weight510.65 g/mol
Exact Mass510.30
IUPAC NameN-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;2-prop-2-enyl-3H-pyrrole
SMILESC=C(NCc1ccccc1)C1CCCN1C.C=CCC1=NC=CC1.Fc1ncccc1C1CC(F)(F)C1
InChIInChI=1S/C14H20N2.C9H8F3N.C7H9N/c1-12(14-9-6-10-16(14)2)15-11-13-7-4-3-5-8-13;10-8-7(2-1-3-13-8)6-4-9(11,12)5-6;1-2-4-7-5-3-6-8-7/h3-5,7-8,14-15H,1,6,9-11H2,2H3;1-3,6H,4-5H2;2-3,6H,1,4-5H2
InChIKeyPCVKZLBQGPPSIQ-UHFFFAOYSA-N
XLogP7.04
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.65
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;2-prop-2-enyl-3H-pyrrole?
The IUPAC name of N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;2-prop-2-enyl-3H-pyrrole (CID 171097468) is N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;2-prop-2-enyl-3H-pyrrole.
What is the SMILES notation for N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;2-prop-2-enyl-3H-pyrrole?
The canonical SMILES for N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;2-prop-2-enyl-3H-pyrrole is C=C(NCc1ccccc1)C1CCCN1C.C=CCC1=NC=CC1.Fc1ncccc1C1CC(F)(F)C1.
What is the InChIKey of N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;2-prop-2-enyl-3H-pyrrole?
The InChIKey is PCVKZLBQGPPSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2.C9H8F3N.C7H9N/c1-12(14-9-6-10-16(14)2)15-11-13-7-4-3-5-8-13;10-8-7(2-1-3-13-8)6-4-9(11,12)5-6;1-2-4-7-5-3-6-8-7/h3-5,7-8,14-15H,1,6,9-11H2,2H3;1-3,6H,4-5H2;2-3,6H,1,4-5H2.
What are the key properties of N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;2-prop-2-enyl-3H-pyrrole?
N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;2-prop-2-enyl-3H-pyrrole has a molecular weight of 510.65 g/mol, XLogP of 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;2-prop-2-enyl-3H-pyrrole is sourced from PubChem (CID 171097468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).