(3S,4S)-4-(4-fluorophenyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]piperidin-3-ol

C22H22FN3O — CID 50964616

IUPAC(3S,4S)-4-(4-fluorophenyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]piperidin-3-ol
SMILESO[C@@H]1CN(Cc2ccc(-c3cncnc3)cc2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O/c23-20-7-5-18(6-8-20)21-9-10-26(14-22(21)27)13-16-1-3-17(4-2-16)19-11-24-15-25-12-19/h1-8,11-12,15,21-22,27H,9-10,13-14H2/t21-,22+/m0/s1
InChIKeyVYUOVTJWWCGAAU-FCHUYYIVSA-N
MW363.44 g/mol
LogP3.63
Rot. Bonds4

About (3S,4S)-4-(4-fluorophenyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]piperidin-3-ol

(3S,4S)-4-(4-fluorophenyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]piperidin-3-ol (PubChem CID 50964616) has the molecular formula C22H22FN3O and a molecular weight of 363.44 g/mol. Its IUPAC name is (3S,4S)-4-(4-fluorophenyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(4-fluorophenyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]piperidin-3-ol
PubChem CID50964616
Molecular FormulaC22H22FN3O
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC Name(3S,4S)-4-(4-fluorophenyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]piperidin-3-ol
SMILESO[C@@H]1CN(Cc2ccc(-c3cncnc3)cc2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O/c23-20-7-5-18(6-8-20)21-9-10-26(14-22(21)27)13-16-1-3-17(4-2-16)19-11-24-15-25-12-19/h1-8,11-12,15,21-22,27H,9-10,13-14H2/t21-,22+/m0/s1
InChIKeyVYUOVTJWWCGAAU-FCHUYYIVSA-N
XLogP3.63
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-fluorophenyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-(4-fluorophenyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]piperidin-3-ol (CID 50964616) is (3S,4S)-4-(4-fluorophenyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(4-fluorophenyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-(4-fluorophenyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]piperidin-3-ol is O[C@@H]1CN(Cc2ccc(-c3cncnc3)cc2)CC[C@H]1c1ccc(F)cc1.
What is the InChIKey of (3S,4S)-4-(4-fluorophenyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]piperidin-3-ol?
The InChIKey is VYUOVTJWWCGAAU-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H22FN3O/c23-20-7-5-18(6-8-20)21-9-10-26(14-22(21)27)13-16-1-3-17(4-2-16)19-11-24-15-25-12-19/h1-8,11-12,15,21-22,27H,9-10,13-14H2/t21-,22+/m0/s1.
What are the key properties of (3S,4S)-4-(4-fluorophenyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]piperidin-3-ol?
(3S,4S)-4-(4-fluorophenyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]piperidin-3-ol has a molecular weight of 363.44 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-fluorophenyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]piperidin-3-ol is sourced from PubChem (CID 50964616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).