(1S,2S)-3-(3,5-difluorophenyl)-2-(methylamino)-1-[(2R)-1-methyl-4-propylpiperidin-2-yl]propan-1-ol

C19H30F2N2O — CID 59757762

IUPAC(1S,2S)-3-(3,5-difluorophenyl)-2-(methylamino)-1-[(2R)-1-methyl-4-propylpiperidin-2-yl]propan-1-ol
SMILESCCCC1CCN(C)[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC)C1
InChIInChI=1S/C19H30F2N2O/c1-4-5-13-6-7-23(3)18(11-13)19(24)17(22-2)10-14-8-15(20)12-16(21)9-14/h8-9,12-13,17-19,22,24H,4-7,10-11H2,1-3H3/t13?,17-,18+,19-/m0/s1
InChIKeyIDJJMXGNXLUTFL-CIGVMIAHSA-N
MW340.46 g/mol
LogP2.97
Rot. Bonds7

About (1S,2S)-3-(3,5-difluorophenyl)-2-(methylamino)-1-[(2R)-1-methyl-4-propylpiperidin-2-yl]propan-1-ol

(1S,2S)-3-(3,5-difluorophenyl)-2-(methylamino)-1-[(2R)-1-methyl-4-propylpiperidin-2-yl]propan-1-ol (PubChem CID 59757762) has the molecular formula C19H30F2N2O and a molecular weight of 340.46 g/mol. Its IUPAC name is (1S,2S)-3-(3,5-difluorophenyl)-2-(methylamino)-1-[(2R)-1-methyl-4-propylpiperidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name(1S,2S)-3-(3,5-difluorophenyl)-2-(methylamino)-1-[(2R)-1-methyl-4-propylpiperidin-2-yl]propan-1-ol
PubChem CID59757762
Molecular FormulaC19H30F2N2O
Molecular Weight340.46 g/mol
Exact Mass340.23
IUPAC Name(1S,2S)-3-(3,5-difluorophenyl)-2-(methylamino)-1-[(2R)-1-methyl-4-propylpiperidin-2-yl]propan-1-ol
SMILESCCCC1CCN(C)[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC)C1
InChIInChI=1S/C19H30F2N2O/c1-4-5-13-6-7-23(3)18(11-13)19(24)17(22-2)10-14-8-15(20)12-16(21)9-14/h8-9,12-13,17-19,22,24H,4-7,10-11H2,1-3H3/t13?,17-,18+,19-/m0/s1
InChIKeyIDJJMXGNXLUTFL-CIGVMIAHSA-N
XLogP2.97
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(+/-)-threo-3-Fluororitalinol
CID 52947218
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CID 53322820
(2S,3S)-1-(tert-butylamino)-3-(3,3-diphenylpropylamino)-4-phenylbutan-2-ol
CID 164620627
(2R,3S)-1-(2,2-dimethylpropylamino)-3-(2,2-diphenylethylamino)-4-phenylbutan-2-ol
CID 164622120
Drobuline
CID 60890
1-[(2R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazin-2-yl]ethanol
CID 23641160
1-(4-Benzylpiperidin-1-yl)-3-(methylamino)propan-2-ol
CID 43167849
(E,2R,3R,8S,10S)-8,10-dimethyl-2-(methylamino)-1-phenyldodec-6-en-3-ol
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Asperidine B
CID 145984546
(S)-(3-fluorophenyl)-[(2S,6S)-6-propylpiperidin-2-yl]methanol
CID 138473408
(R)-(3-fluorophenyl)-[(2S,6S)-6-propylpiperidin-2-yl]methanol
CID 138473429

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-3-(3,5-difluorophenyl)-2-(methylamino)-1-[(2R)-1-methyl-4-propylpiperidin-2-yl]propan-1-ol?
The IUPAC name of (1S,2S)-3-(3,5-difluorophenyl)-2-(methylamino)-1-[(2R)-1-methyl-4-propylpiperidin-2-yl]propan-1-ol (CID 59757762) is (1S,2S)-3-(3,5-difluorophenyl)-2-(methylamino)-1-[(2R)-1-methyl-4-propylpiperidin-2-yl]propan-1-ol.
What is the SMILES notation for (1S,2S)-3-(3,5-difluorophenyl)-2-(methylamino)-1-[(2R)-1-methyl-4-propylpiperidin-2-yl]propan-1-ol?
The canonical SMILES for (1S,2S)-3-(3,5-difluorophenyl)-2-(methylamino)-1-[(2R)-1-methyl-4-propylpiperidin-2-yl]propan-1-ol is CCCC1CCN(C)[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC)C1.
What is the InChIKey of (1S,2S)-3-(3,5-difluorophenyl)-2-(methylamino)-1-[(2R)-1-methyl-4-propylpiperidin-2-yl]propan-1-ol?
The InChIKey is IDJJMXGNXLUTFL-CIGVMIAHSA-N. The full InChI is InChI=1S/C19H30F2N2O/c1-4-5-13-6-7-23(3)18(11-13)19(24)17(22-2)10-14-8-15(20)12-16(21)9-14/h8-9,12-13,17-19,22,24H,4-7,10-11H2,1-3H3/t13?,17-,18+,19-/m0/s1.
What are the key properties of (1S,2S)-3-(3,5-difluorophenyl)-2-(methylamino)-1-[(2R)-1-methyl-4-propylpiperidin-2-yl]propan-1-ol?
(1S,2S)-3-(3,5-difluorophenyl)-2-(methylamino)-1-[(2R)-1-methyl-4-propylpiperidin-2-yl]propan-1-ol has a molecular weight of 340.46 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-3-(3,5-difluorophenyl)-2-(methylamino)-1-[(2R)-1-methyl-4-propylpiperidin-2-yl]propan-1-ol is sourced from PubChem (CID 59757762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).