(3R,4S)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol

C18H28FNO3 — CID 67740010

IUPAC(3R,4S)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol
SMILESCC(O)[C@H]1CN(CCCC(O)c2ccc(F)cc2)CC[C@]1(C)O
InChIInChI=1S/C18H28FNO3/c1-13(21)16-12-20(11-9-18(16,2)23)10-3-4-17(22)14-5-7-15(19)8-6-14/h5-8,13,16-17,21-23H,3-4,9-12H2,1-2H3/t13?,16-,17?,18+/m1/s1
InChIKeyITZZNWOGISDAEP-JYXZGVCNSA-N
MW325.42 g/mol
LogP2.09
Rot. Bonds6

About (3R,4S)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol

(3R,4S)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol (PubChem CID 67740010) has the molecular formula C18H28FNO3 and a molecular weight of 325.42 g/mol. Its IUPAC name is (3R,4S)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name(3R,4S)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol
PubChem CID67740010
Molecular FormulaC18H28FNO3
Molecular Weight325.42 g/mol
Exact Mass325.21
IUPAC Name(3R,4S)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol
SMILESCC(O)[C@H]1CN(CCCC(O)c2ccc(F)cc2)CC[C@]1(C)O
InChIInChI=1S/C18H28FNO3/c1-13(21)16-12-20(11-9-18(16,2)23)10-3-4-17(22)14-5-7-15(19)8-6-14/h5-8,13,16-17,21-23H,3-4,9-12H2,1-2H3/t13?,16-,17?,18+/m1/s1
InChIKeyITZZNWOGISDAEP-JYXZGVCNSA-N
XLogP2.09
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4,4-dimethylpiperidin-1-yl)-1-(4-fluorophenyl)propan-1-ol
CID 62932007
1-(4-fluorophenyl)-4-morpholin-4-ylbutan-1-ol
CID 4132449
1-(4-fluorophenyl)-3-(3-methylpiperidin-1-yl)propan-1-ol
CID 55099022
1-ethyl-1'-[4-(4-fluorophenyl)-4-hydroxybutyl]spiro[indole-3,4'-piperidine]-2-one
CID 70592105
N-ethyl-4-[4-(4-fluorophenyl)-4-hydroxybutyl]-2-iodopiperazine-1-carboxamide;hydrochloride
CID 70381815
N-ethyl-4-[4-(4-fluorophenyl)-4-hydroxybutyl]piperazine-1-carboxamide;hydrochloride
CID 70382435
(1S)-1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol
CID 10020651
1-(4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 82073403
1-(4-fluorophenyl)-3-(2,2,6-trimethylmorpholin-4-yl)propan-1-ol
CID 62629822
1-(4-fluorophenyl)-3-(3-methoxypiperidin-1-yl)propan-1-ol
CID 102967568
1-(4-fluorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutan-1-ol;oxalic acid
CID 22012237
1-[3-(4-fluorophenyl)-3-(methylamino)propyl]-4-methylpiperidin-4-ol
CID 81115500

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol?
The IUPAC name of (3R,4S)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol (CID 67740010) is (3R,4S)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol.
What is the SMILES notation for (3R,4S)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol?
The canonical SMILES for (3R,4S)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol is CC(O)[C@H]1CN(CCCC(O)c2ccc(F)cc2)CC[C@]1(C)O.
What is the InChIKey of (3R,4S)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol?
The InChIKey is ITZZNWOGISDAEP-JYXZGVCNSA-N. The full InChI is InChI=1S/C18H28FNO3/c1-13(21)16-12-20(11-9-18(16,2)23)10-3-4-17(22)14-5-7-15(19)8-6-14/h5-8,13,16-17,21-23H,3-4,9-12H2,1-2H3/t13?,16-,17?,18+/m1/s1.
What are the key properties of (3R,4S)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol?
(3R,4S)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol has a molecular weight of 325.42 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol is sourced from PubChem (CID 67740010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).