(3S,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol

C20H23ClFNO3 — CID 162638104

IUPAC(3S,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol
SMILESOC[C@]1(Cc2ccc(F)cc2)CN(Cc2cccc(O)c2Cl)CC[C@@H]1O
InChIInChI=1S/C20H23ClFNO3/c21-19-15(2-1-3-17(19)25)11-23-9-8-18(26)20(12-23,13-24)10-14-4-6-16(22)7-5-14/h1-7,18,24-26H,8-13H2/t18-,20-/m0/s1
InChIKeyYHBSNCRWOINNEC-ICSRJNTNSA-N
MW379.86 g/mol
LogP2.97
Rot. Bonds5

About (3S,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol

(3S,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol (PubChem CID 162638104) has the molecular formula C20H23ClFNO3 and a molecular weight of 379.86 g/mol. Its IUPAC name is (3S,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol.

Molecular Properties

Compound Name(3S,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol
PubChem CID162638104
Molecular FormulaC20H23ClFNO3
Molecular Weight379.86 g/mol
Exact Mass379.14
IUPAC Name(3S,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol
SMILESOC[C@]1(Cc2ccc(F)cc2)CN(Cc2cccc(O)c2Cl)CC[C@@H]1O
InChIInChI=1S/C20H23ClFNO3/c21-19-15(2-1-3-17(19)25)11-23-9-8-18(26)20(12-23,13-24)10-14-4-6-16(22)7-5-14/h1-7,18,24-26H,8-13H2/t18-,20-/m0/s1
InChIKeyYHBSNCRWOINNEC-ICSRJNTNSA-N
XLogP2.97
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.86
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol?
The IUPAC name of (3S,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol (CID 162638104) is (3S,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol.
What is the SMILES notation for (3S,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol?
The canonical SMILES for (3S,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol is OC[C@]1(Cc2ccc(F)cc2)CN(Cc2cccc(O)c2Cl)CC[C@@H]1O.
What is the InChIKey of (3S,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol?
The InChIKey is YHBSNCRWOINNEC-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H23ClFNO3/c21-19-15(2-1-3-17(19)25)11-23-9-8-18(26)20(12-23,13-24)10-14-4-6-16(22)7-5-14/h1-7,18,24-26H,8-13H2/t18-,20-/m0/s1.
What are the key properties of (3S,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol?
(3S,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol has a molecular weight of 379.86 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol is sourced from PubChem (CID 162638104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).