(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]methanone

C17H21ClFN5O — CID 120817432

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]methanone
SMILESCc1c(C(=O)N2CCC(N)C(C)(C)C2)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H21ClFN5O/c1-10-15(16(25)23-7-6-14(20)17(2,3)9-23)21-22-24(10)11-4-5-13(19)12(18)8-11/h4-5,8,14H,6-7,9,20H2,1-3H3
InChIKeyCQXGYHLMSXRTGD-UHFFFAOYSA-N
MW365.84 g/mol
LogP2.57
Rot. Bonds2

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

(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]methanone (PubChem CID 120817432) has the molecular formula C17H21ClFN5O and a molecular weight of 365.84 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]methanone.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]methanone
PubChem CID120817432
Molecular FormulaC17H21ClFN5O
Molecular Weight365.84 g/mol
Exact Mass365.14
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]methanone
SMILESCc1c(C(=O)N2CCC(N)C(C)(C)C2)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H21ClFN5O/c1-10-15(16(25)23-7-6-14(20)17(2,3)9-23)21-22-24(10)11-4-5-13(19)12(18)8-11/h4-5,8,14H,6-7,9,20H2,1-3H3
InChIKeyCQXGYHLMSXRTGD-UHFFFAOYSA-N
XLogP2.57
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]methanone?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]methanone (CID 120817432) is (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]methanone.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]methanone?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]methanone is Cc1c(C(=O)N2CCC(N)C(C)(C)C2)nnn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]methanone?
The InChIKey is CQXGYHLMSXRTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN5O/c1-10-15(16(25)23-7-6-14(20)17(2,3)9-23)21-22-24(10)11-4-5-13(19)12(18)8-11/h4-5,8,14H,6-7,9,20H2,1-3H3.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]methanone?
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]methanone has a molecular weight of 365.84 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]methanone is sourced from PubChem (CID 120817432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).