(4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]methanone

C21H24F2N2O2 — CID 120815659

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]methanone
SMILESCOc1ccc(-c2ccc(C(=O)N3CCC(N)C(C)(C)C3)c(F)c2)c(F)c1
InChIInChI=1S/C21H24F2N2O2/c1-21(2)12-25(9-8-19(21)24)20(26)16-6-4-13(10-17(16)22)15-7-5-14(27-3)11-18(15)23/h4-7,10-11,19H,8-9,12,24H2,1-3H3
InChIKeyTUNDVLSVRUFFKJ-UHFFFAOYSA-N
MW374.43 g/mol
LogP3.84
Rot. Bonds3

About (4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]methanone

(4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]methanone (PubChem CID 120815659) has the molecular formula C21H24F2N2O2 and a molecular weight of 374.43 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]methanone.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]methanone
PubChem CID120815659
Molecular FormulaC21H24F2N2O2
Molecular Weight374.43 g/mol
Exact Mass374.18
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]methanone
SMILESCOc1ccc(-c2ccc(C(=O)N3CCC(N)C(C)(C)C3)c(F)c2)c(F)c1
InChIInChI=1S/C21H24F2N2O2/c1-21(2)12-25(9-8-19(21)24)20(26)16-6-4-13(10-17(16)22)15-7-5-14(27-3)11-18(15)23/h4-7,10-11,19H,8-9,12,24H2,1-3H3
InChIKeyTUNDVLSVRUFFKJ-UHFFFAOYSA-N
XLogP3.84
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone
CID 120816532
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone;hydrochloride
CID 120816531
(4-amino-3,3-dimethylpiperidin-1-yl)-(2,4-difluorophenyl)methanone
CID 115276649
(4-aminopiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone
CID 119375419
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-methoxy-2-nitrophenyl)methanone;hydrochloride
CID 120815147
(4-amino-3-methylpiperidin-1-yl)-(2-fluoro-4-methoxyphenyl)methanone
CID 103807097
(4-amino-3,3-dimethylpiperidin-1-yl)-(2,5-difluorophenyl)methanone
CID 115276648
N-(4-aminocyclohexyl)-2-fluoro-4-(2-fluoro-4-methoxyphenyl)benzamide
CID 119476668
[(3aS,6aR)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 142469619
1-(2-fluoro-4-methoxybenzoyl)piperidine-4-carbothioamide
CID 102883173
(4-amino-3,3-dimethylpiperidin-1-yl)-[5-chloro-2-(4-fluorophenoxy)phenyl]methanone;hydrochloride
CID 120815805
[3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 113265524

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]methanone?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]methanone (CID 120815659) is (4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]methanone.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]methanone?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]methanone is COc1ccc(-c2ccc(C(=O)N3CCC(N)C(C)(C)C3)c(F)c2)c(F)c1.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]methanone?
The InChIKey is TUNDVLSVRUFFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O2/c1-21(2)12-25(9-8-19(21)24)20(26)16-6-4-13(10-17(16)22)15-7-5-14(27-3)11-18(15)23/h4-7,10-11,19H,8-9,12,24H2,1-3H3.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]methanone?
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]methanone has a molecular weight of 374.43 g/mol, XLogP of 3.84, 3 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)-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]methanone is sourced from PubChem (CID 120815659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).