(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone

C20H26FN3O — CID 120820413

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
SMILESCc1cc(C(=O)N2CCC(N)C(C)(C)C2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H26FN3O/c1-13-11-17(14(2)24(13)16-7-5-15(21)6-8-16)19(25)23-10-9-18(22)20(3,4)12-23/h5-8,11,18H,9-10,12,22H2,1-4H3
InChIKeyDCBYUTQMQMIAFY-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.43
Rot. Bonds2

About (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone

(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone (PubChem CID 120820413) has the molecular formula C20H26FN3O and a molecular weight of 343.45 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
PubChem CID120820413
Molecular FormulaC20H26FN3O
Molecular Weight343.45 g/mol
Exact Mass343.21
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
SMILESCc1cc(C(=O)N2CCC(N)C(C)(C)C2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H26FN3O/c1-13-11-17(14(2)24(13)16-7-5-15(21)6-8-16)19(25)23-10-9-18(22)20(3,4)12-23/h5-8,11,18H,9-10,12,22H2,1-4H3
InChIKeyDCBYUTQMQMIAFY-UHFFFAOYSA-N
XLogP3.43
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride
CID 120819968
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-fluoro-2-methylphenyl)methanone
CID 120815954
(4-amino-3,3-dimethylpiperidin-1-yl)-(2,4-difluorophenyl)methanone
CID 115276649
(4-amino-3,3-dimethylpiperidin-1-yl)-(2,5-difluorophenyl)methanone
CID 115276648
(4-amino-3,3-dimethylpiperidin-1-yl)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methanone
CID 120819381
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-chloro-4-fluorophenyl)methanone
CID 120820405
(4-amino-3,3-dimethylpiperidin-1-yl)-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methanone;hydrochloride
CID 120816019
[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541051
(4-aminopiperidin-1-yl)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanone
CID 119372805
N-[1-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-4-yl]benzamide
CID 18268324
4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-7-fluoro-1H-quinolin-2-one;hydrochloride
CID 120814282
1,4-diazepan-1-yl-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119417104

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone (CID 120820413) is (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone is Cc1cc(C(=O)N2CCC(N)C(C)(C)C2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone?
The InChIKey is DCBYUTQMQMIAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O/c1-13-11-17(14(2)24(13)16-7-5-15(21)6-8-16)19(25)23-10-9-18(22)20(3,4)12-23/h5-8,11,18H,9-10,12,22H2,1-4H3.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone?
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone has a molecular weight of 343.45 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone is sourced from PubChem (CID 120820413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).