(3S,4R)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-amine

C22H28F2N2O — CID 54459160

IUPAC(3S,4R)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-amine
SMILESCO[C@H]1CN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC[C@H]1N
InChIInChI=1S/C22H28F2N2O/c1-27-22-15-26(14-12-21(22)25)13-2-3-20(16-4-8-18(23)9-5-16)17-6-10-19(24)11-7-17/h4-11,20-22H,2-3,12-15,25H2,1H3/t21-,22+/m1/s1
InChIKeyXAJOLXHWCKBMCC-YADHBBJMSA-N
MW374.48 g/mol
LogP3.92
Rot. Bonds7

About (3S,4R)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-amine

(3S,4R)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-amine (PubChem CID 54459160) has the molecular formula C22H28F2N2O and a molecular weight of 374.48 g/mol. Its IUPAC name is (3S,4R)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-amine.

Molecular Properties

Compound Name(3S,4R)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-amine
PubChem CID54459160
Molecular FormulaC22H28F2N2O
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name(3S,4R)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-amine
SMILESCO[C@H]1CN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC[C@H]1N
InChIInChI=1S/C22H28F2N2O/c1-27-22-15-26(14-12-21(22)25)13-2-3-20(16-4-8-18(23)9-5-16)17-6-10-19(24)11-7-17/h4-11,20-22H,2-3,12-15,25H2,1H3/t21-,22+/m1/s1
InChIKeyXAJOLXHWCKBMCC-YADHBBJMSA-N
XLogP3.92
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(R)-1-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)piperidin-3-yl carbamate
CID 53318864
trans-(R)-1-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)piperidin-3-ol
CID 53322820
US10233152, Example 124
CID 129279746
US10233152, Example 119
CID 129280525
Piperidine, 2-(alpha-cyclohexylbenzyl)-3-methoxy-, hydrochloride
CID 209519
2-(Diphenylmethyl)-3-methoxy-1-methylpiperidine--hydrogen chloride (1/1)
CID 209525
4-Piperidinamine, 1-(2-ethoxyethyl)-3-methyl-N-phenyl-, dihydrochloride, cis-
CID 3079966
4-Piperidinamine, 1-(2-ethoxyethyl)-3-methyl-N-phenyl-, dihydrochloride, trans-
CID 3079968
4-[4,4-Bis(4-fluorophenyl)butyl]morpholine
CID 53325241
Cyclohexanamine, 4-phenyl-N-[2-(4-morpholyl)ethyl]-
CID 567890
morpholine, N-(1-methyl-3,3-diphenyl)propyl-
CID 23423773
2,6-Dimethyl-4-(4-phenylcyclohexyl)morpholine
CID 5333524

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-amine?
The IUPAC name of (3S,4R)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-amine (CID 54459160) is (3S,4R)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-amine.
What is the SMILES notation for (3S,4R)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-amine?
The canonical SMILES for (3S,4R)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-amine is CO[C@H]1CN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC[C@H]1N.
What is the InChIKey of (3S,4R)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-amine?
The InChIKey is XAJOLXHWCKBMCC-YADHBBJMSA-N. The full InChI is InChI=1S/C22H28F2N2O/c1-27-22-15-26(14-12-21(22)25)13-2-3-20(16-4-8-18(23)9-5-16)17-6-10-19(24)11-7-17/h4-11,20-22H,2-3,12-15,25H2,1H3/t21-,22+/m1/s1.
What are the key properties of (3S,4R)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-amine?
(3S,4R)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-amine has a molecular weight of 374.48 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-amine is sourced from PubChem (CID 54459160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).