N-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-1-azatricyclo[3.3.1.13,7]decan-4-amine

C21H29ClFN3 — CID 44592268

IUPACN-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-1-azatricyclo[3.3.1.13,7]decan-4-amine
SMILESFc1cc(Cl)ccc1CN1CCC(NC2C3CC4CC2CN(C4)C3)CC1
InChIInChI=1S/C21H29ClFN3/c22-18-2-1-15(20(23)9-18)11-25-5-3-19(4-6-25)24-21-16-7-14-8-17(21)13-26(10-14)12-16/h1-2,9,14,16-17,19,21,24H,3-8,10-13H2
InChIKeyYMBUIWRLRIBYNI-UHFFFAOYSA-N
MW377.94 g/mol
LogP3.37
Rot. Bonds4

About N-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-1-azatricyclo[3.3.1.13,7]decan-4-amine

N-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-1-azatricyclo[3.3.1.13,7]decan-4-amine (PubChem CID 44592268) has the molecular formula C21H29ClFN3 and a molecular weight of 377.94 g/mol. Its IUPAC name is N-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-1-azatricyclo[3.3.1.13,7]decan-4-amine.

Molecular Properties

Compound NameN-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-1-azatricyclo[3.3.1.13,7]decan-4-amine
PubChem CID44592268
Molecular FormulaC21H29ClFN3
Molecular Weight377.94 g/mol
Exact Mass377.20
IUPAC NameN-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-1-azatricyclo[3.3.1.13,7]decan-4-amine
SMILESFc1cc(Cl)ccc1CN1CCC(NC2C3CC4CC2CN(C4)C3)CC1
InChIInChI=1S/C21H29ClFN3/c22-18-2-1-15(20(23)9-18)11-25-5-3-19(4-6-25)24-21-16-7-14-8-17(21)13-26(10-14)12-16/h1-2,9,14,16-17,19,21,24H,3-8,10-13H2
InChIKeyYMBUIWRLRIBYNI-UHFFFAOYSA-N
XLogP3.37
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.94
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-1-azatricyclo[3.3.1.13,7]decan-4-amine with MolForge

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Related Compounds

N-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 44592178
[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanol
CID 114858032
1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpiperidin-3-ol
CID 105357465
2-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxyethanol
CID 114858092
1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]ethanamine
CID 114851225
3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 114851329
1-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 99827159
N-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide
CID 100638288
3-[(4-chloro-2-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120841985
(3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 134714356
4-[(4-chloro-2-fluorophenyl)methyl]-2-cyclopropylmorpholine
CID 131930506
N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
CID 114849868

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-1-azatricyclo[3.3.1.13,7]decan-4-amine?
The IUPAC name of N-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-1-azatricyclo[3.3.1.13,7]decan-4-amine (CID 44592268) is N-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-1-azatricyclo[3.3.1.13,7]decan-4-amine.
What is the SMILES notation for N-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-1-azatricyclo[3.3.1.13,7]decan-4-amine?
The canonical SMILES for N-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-1-azatricyclo[3.3.1.13,7]decan-4-amine is Fc1cc(Cl)ccc1CN1CCC(NC2C3CC4CC2CN(C4)C3)CC1.
What is the InChIKey of N-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-1-azatricyclo[3.3.1.13,7]decan-4-amine?
The InChIKey is YMBUIWRLRIBYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClFN3/c22-18-2-1-15(20(23)9-18)11-25-5-3-19(4-6-25)24-21-16-7-14-8-17(21)13-26(10-14)12-16/h1-2,9,14,16-17,19,21,24H,3-8,10-13H2.
What are the key properties of N-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-1-azatricyclo[3.3.1.13,7]decan-4-amine?
N-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-1-azatricyclo[3.3.1.13,7]decan-4-amine has a molecular weight of 377.94 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-1-azatricyclo[3.3.1.13,7]decan-4-amine is sourced from PubChem (CID 44592268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).