(2R)-4-[3-(3-methoxyphenyl)piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine

C22H27F3N2O — CID 24994617

IUPAC(2R)-4-[3-(3-methoxyphenyl)piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine
SMILESCOc1cccc(C2CCCN(CC[C@H](N)Cc3cc(F)c(F)cc3F)C2)c1
InChIInChI=1S/C22H27F3N2O/c1-28-19-6-2-4-15(11-19)16-5-3-8-27(14-16)9-7-18(26)10-17-12-21(24)22(25)13-20(17)23/h2,4,6,11-13,16,18H,3,5,7-10,14,26H2,1H3/t16?,18-/m0/s1
InChIKeyFKLDTBYHDCDWBD-DAFXYXGESA-N
MW392.47 g/mol
LogP4.25
Rot. Bonds7

About (2R)-4-[3-(3-methoxyphenyl)piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine

(2R)-4-[3-(3-methoxyphenyl)piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine (PubChem CID 24994617) has the molecular formula C22H27F3N2O and a molecular weight of 392.47 g/mol. Its IUPAC name is (2R)-4-[3-(3-methoxyphenyl)piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine.

Molecular Properties

Compound Name(2R)-4-[3-(3-methoxyphenyl)piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine
PubChem CID24994617
Molecular FormulaC22H27F3N2O
Molecular Weight392.47 g/mol
Exact Mass392.21
IUPAC Name(2R)-4-[3-(3-methoxyphenyl)piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine
SMILESCOc1cccc(C2CCCN(CC[C@H](N)Cc3cc(F)c(F)cc3F)C2)c1
InChIInChI=1S/C22H27F3N2O/c1-28-19-6-2-4-15(11-19)16-5-3-8-27(14-16)9-7-18(26)10-17-12-21(24)22(25)13-20(17)23/h2,4,6,11-13,16,18H,3,5,7-10,14,26H2,1H3/t16?,18-/m0/s1
InChIKeyFKLDTBYHDCDWBD-DAFXYXGESA-N
XLogP4.25
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-ethyl-3-(3-methoxyphenyl)piperidine
CID 22856997
(3S)-3-(3-methoxyphenyl)-1-(3-phenylpropyl)piperidine
CID 54564163
ethane;methyl N-[4-(3-phenylpiperidin-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 143739501
3-[3-[3-(3-methoxyphenyl)piperidin-1-yl]propyl]-1H-indole
CID 70046463
3-(3-methoxyphenyl)-N-methylpiperidin-1-amine
CID 139493045
3-[(3R)-1-[2-(3-methoxyphenoxy)ethyl]piperidin-3-yl]benzoic acid
CID 97187424
1-[(3R)-3-(3-methoxyphenyl)piperidin-1-yl]propan-1-one
CID 10753027
4-(3-methoxyphenyl)-1-methylpiperidine
CID 3030189
3-[1-[(3R)-3-amino-4-(3,4-difluorophenyl)butyl]piperidin-4-yl]phenol
CID 44523571
[3-(1-propylpiperidin-3-yl)phenyl] 2,2-dimethylpropanoate
CID 23045628
[3-[(3S)-1-propylpiperidin-3-yl]phenyl] 2,2-dimethylpropanoate
CID 70348607
1-cyclopropyl-3-methoxybenzene;methane
CID 169265234

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[3-(3-methoxyphenyl)piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine?
The IUPAC name of (2R)-4-[3-(3-methoxyphenyl)piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine (CID 24994617) is (2R)-4-[3-(3-methoxyphenyl)piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine.
What is the SMILES notation for (2R)-4-[3-(3-methoxyphenyl)piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine?
The canonical SMILES for (2R)-4-[3-(3-methoxyphenyl)piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine is COc1cccc(C2CCCN(CC[C@H](N)Cc3cc(F)c(F)cc3F)C2)c1.
What is the InChIKey of (2R)-4-[3-(3-methoxyphenyl)piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine?
The InChIKey is FKLDTBYHDCDWBD-DAFXYXGESA-N. The full InChI is InChI=1S/C22H27F3N2O/c1-28-19-6-2-4-15(11-19)16-5-3-8-27(14-16)9-7-18(26)10-17-12-21(24)22(25)13-20(17)23/h2,4,6,11-13,16,18H,3,5,7-10,14,26H2,1H3/t16?,18-/m0/s1.
What are the key properties of (2R)-4-[3-(3-methoxyphenyl)piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine?
(2R)-4-[3-(3-methoxyphenyl)piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine has a molecular weight of 392.47 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[3-(3-methoxyphenyl)piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine is sourced from PubChem (CID 24994617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).