2-[(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidin-1-yl]-1-phenylethanol

C28H27ClFN3O — CID 71237843

IUPAC2-[(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidin-1-yl]-1-phenylethanol
SMILESOC(CN1CC[C@@H](c2cc(-c3ccc(Cl)cc3)n[nH]2)[C@H](c2ccc(F)cc2)C1)c1ccccc1
InChIInChI=1S/C28H27ClFN3O/c29-22-10-6-20(7-11-22)26-16-27(32-31-26)24-14-15-33(18-28(34)21-4-2-1-3-5-21)17-25(24)19-8-12-23(30)13-9-19/h1-13,16,24-25,28,34H,14-15,17-18H2,(H,31,32)/t24-,25+,28?/m1/s1
InChIKeyLRGFICAXEICFPL-CRWLQCRJSA-N
MW476.00 g/mol
LogP6.18
Rot. Bonds6

About 2-[(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidin-1-yl]-1-phenylethanol

2-[(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidin-1-yl]-1-phenylethanol (PubChem CID 71237843) has the molecular formula C28H27ClFN3O and a molecular weight of 476.00 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidin-1-yl]-1-phenylethanol.

Molecular Properties

Compound Name2-[(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidin-1-yl]-1-phenylethanol
PubChem CID71237843
Molecular FormulaC28H27ClFN3O
Molecular Weight476.00 g/mol
Exact Mass475.18
IUPAC Name2-[(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidin-1-yl]-1-phenylethanol
SMILESOC(CN1CC[C@@H](c2cc(-c3ccc(Cl)cc3)n[nH]2)[C@H](c2ccc(F)cc2)C1)c1ccccc1
InChIInChI=1S/C28H27ClFN3O/c29-22-10-6-20(7-11-22)26-16-27(32-31-26)24-14-15-33(18-28(34)21-4-2-1-3-5-21)17-25(24)19-8-12-23(30)13-9-19/h1-13,16,24-25,28,34H,14-15,17-18H2,(H,31,32)/t24-,25+,28?/m1/s1
InChIKeyLRGFICAXEICFPL-CRWLQCRJSA-N
XLogP6.18
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.00
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidin-1-yl]-1-phenylethanol?
The IUPAC name of 2-[(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidin-1-yl]-1-phenylethanol (CID 71237843) is 2-[(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidin-1-yl]-1-phenylethanol.
What is the SMILES notation for 2-[(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidin-1-yl]-1-phenylethanol?
The canonical SMILES for 2-[(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidin-1-yl]-1-phenylethanol is OC(CN1CC[C@@H](c2cc(-c3ccc(Cl)cc3)n[nH]2)[C@H](c2ccc(F)cc2)C1)c1ccccc1.
What is the InChIKey of 2-[(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidin-1-yl]-1-phenylethanol?
The InChIKey is LRGFICAXEICFPL-CRWLQCRJSA-N. The full InChI is InChI=1S/C28H27ClFN3O/c29-22-10-6-20(7-11-22)26-16-27(32-31-26)24-14-15-33(18-28(34)21-4-2-1-3-5-21)17-25(24)19-8-12-23(30)13-9-19/h1-13,16,24-25,28,34H,14-15,17-18H2,(H,31,32)/t24-,25+,28?/m1/s1.
What are the key properties of 2-[(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidin-1-yl]-1-phenylethanol?
2-[(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidin-1-yl]-1-phenylethanol has a molecular weight of 476.00 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidin-1-yl]-1-phenylethanol is sourced from PubChem (CID 71237843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).