4-chloro-2-[[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol

C23H23ClFN3O — CID 26280989

IUPAC4-chloro-2-[[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol
SMILESCc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(Cc3cc(Cl)ccc3O)C2)n1
InChIInChI=1S/C23H23ClFN3O/c1-15-26-12-21(16-4-7-20(25)8-5-16)23(27-15)17-3-2-10-28(13-17)14-18-11-19(24)6-9-22(18)29/h4-9,11-12,17,29H,2-3,10,13-14H2,1H3/t17-/m0/s1
InChIKeyQFWNGGNAPXIZLM-KRWDZBQOSA-N
MW411.91 g/mol
LogP5.33
Rot. Bonds4

About 4-chloro-2-[[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol

4-chloro-2-[[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol (PubChem CID 26280989) has the molecular formula C23H23ClFN3O and a molecular weight of 411.91 g/mol. Its IUPAC name is 4-chloro-2-[[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol
PubChem CID26280989
Molecular FormulaC23H23ClFN3O
Molecular Weight411.91 g/mol
Exact Mass411.15
IUPAC Name4-chloro-2-[[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol
SMILESCc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(Cc3cc(Cl)ccc3O)C2)n1
InChIInChI=1S/C23H23ClFN3O/c1-15-26-12-21(16-4-7-20(25)8-5-16)23(27-15)17-3-2-10-28(13-17)14-18-11-19(24)6-9-22(18)29/h4-9,11-12,17,29H,2-3,10,13-14H2,1H3/t17-/m0/s1
InChIKeyQFWNGGNAPXIZLM-KRWDZBQOSA-N
XLogP5.33
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.91
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-(2-Amino-4-phenylpyrimidin-5-yl)-2-chlorophenol
CID 134143159
4-Chloro-2-[2-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol
CID 1069570
4-[4-(4-Chlorophenyl)-2-pyrimidinyl]benzenol
CID 1475109
4-Chloro-2-(2-phenyl-6-(1,1,2,2-tetrafluoroethyl)pyrimidin-4-yl)phenol
CID 1908186
2-((4-(6-Amino-5-(4-fluorophenyl)pyrimidin-4-yl)piperazin-1-yl)methyl)-4,5-dichlorophenol
CID 89442445
2-(1-(4-(6-Amino-5-(4-fluorophenyl)pyrimidin-4-yl)piperazin-1-yl)ethyl)-5-chlorophenol
CID 89442557
2-({3-[5-(2-Methylphenyl)-2-(4-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}methyl)phenol
CID 45166660
3-[[3-[5-(4-Fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol
CID 45166119
3-((4-(5-Benzylpyrimidin-2-yl)piperazin-1-yl)methyl)-4-chlorophenol
CID 53312380
2-[5-(2-Fluorophenyl)-2-methylpyrimidin-4-yl]phenol
CID 135960792
2-[2-Methyl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenol
CID 135960797
2-[5-(4-Chlorophenyl)-2-methylpyrimidin-4-yl]phenol
CID 135960799

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol?
The IUPAC name of 4-chloro-2-[[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol (CID 26280989) is 4-chloro-2-[[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol is Cc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(Cc3cc(Cl)ccc3O)C2)n1.
What is the InChIKey of 4-chloro-2-[[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol?
The InChIKey is QFWNGGNAPXIZLM-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23ClFN3O/c1-15-26-12-21(16-4-7-20(25)8-5-16)23(27-15)17-3-2-10-28(13-17)14-18-11-19(24)6-9-22(18)29/h4-9,11-12,17,29H,2-3,10,13-14H2,1H3/t17-/m0/s1.
What are the key properties of 4-chloro-2-[[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol?
4-chloro-2-[[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol has a molecular weight of 411.91 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 26280989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).