[(3S,4S)-1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)piperidin-4-yl]-(3,3-diphenylazetidin-1-yl)methanone;2,2,2-trifluoroacetic acid

C37H35ClF4N2O3 — CID 90654452

IUPAC[(3S,4S)-1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)piperidin-4-yl]-(3,3-diphenylazetidin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@H]1CCN(CCc2ccc(Cl)cc2)C[C@@H]1c1ccc(F)cc1)N1CC(c2ccccc2)(c2ccccc2)C1
InChIInChI=1S/C35H34ClFN2O.C2HF3O2/c36-30-15-11-26(12-16-30)19-21-38-22-20-32(33(23-38)27-13-17-31(37)18-14-27)34(40)39-24-35(25-39,28-7-3-1-4-8-28)29-9-5-2-6-10-29;3-2(4,5)1(6)7/h1-18,32-33H,19-25H2;(H,6,7)/t32-,33+;/m0./s1
InChIKeyIRQNJZJBUKVAGX-XWIRJDCTSA-N
MW667.14 g/mol
LogP7.59
Rot. Bonds7

About [(3S,4S)-1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)piperidin-4-yl]-(3,3-diphenylazetidin-1-yl)methanone;2,2,2-trifluoroacetic acid

[(3S,4S)-1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)piperidin-4-yl]-(3,3-diphenylazetidin-1-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 90654452) has the molecular formula C37H35ClF4N2O3 and a molecular weight of 667.14 g/mol. Its IUPAC name is [(3S,4S)-1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)piperidin-4-yl]-(3,3-diphenylazetidin-1-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3S,4S)-1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)piperidin-4-yl]-(3,3-diphenylazetidin-1-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID90654452
Molecular FormulaC37H35ClF4N2O3
Molecular Weight667.14 g/mol
Exact Mass666.23
IUPAC Name[(3S,4S)-1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)piperidin-4-yl]-(3,3-diphenylazetidin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@H]1CCN(CCc2ccc(Cl)cc2)C[C@@H]1c1ccc(F)cc1)N1CC(c2ccccc2)(c2ccccc2)C1
InChIInChI=1S/C35H34ClFN2O.C2HF3O2/c36-30-15-11-26(12-16-30)19-21-38-22-20-32(33(23-38)27-13-17-31(37)18-14-27)34(40)39-24-35(25-39,28-7-3-1-4-8-28)29-9-5-2-6-10-29;3-2(4,5)1(6)7/h1-18,32-33H,19-25H2;(H,6,7)/t32-,33+;/m0./s1
InChIKeyIRQNJZJBUKVAGX-XWIRJDCTSA-N
XLogP7.59
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.14
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)piperidin-4-yl]-(3,3-diphenylazetidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3S,4S)-1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)piperidin-4-yl]-(3,3-diphenylazetidin-1-yl)methanone;2,2,2-trifluoroacetic acid (CID 90654452) is [(3S,4S)-1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)piperidin-4-yl]-(3,3-diphenylazetidin-1-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3S,4S)-1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)piperidin-4-yl]-(3,3-diphenylazetidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3S,4S)-1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)piperidin-4-yl]-(3,3-diphenylazetidin-1-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C([C@H]1CCN(CCc2ccc(Cl)cc2)C[C@@H]1c1ccc(F)cc1)N1CC(c2ccccc2)(c2ccccc2)C1.
What is the InChIKey of [(3S,4S)-1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)piperidin-4-yl]-(3,3-diphenylazetidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is IRQNJZJBUKVAGX-XWIRJDCTSA-N. The full InChI is InChI=1S/C35H34ClFN2O.C2HF3O2/c36-30-15-11-26(12-16-30)19-21-38-22-20-32(33(23-38)27-13-17-31(37)18-14-27)34(40)39-24-35(25-39,28-7-3-1-4-8-28)29-9-5-2-6-10-29;3-2(4,5)1(6)7/h1-18,32-33H,19-25H2;(H,6,7)/t32-,33+;/m0./s1.
What are the key properties of [(3S,4S)-1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)piperidin-4-yl]-(3,3-diphenylazetidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
[(3S,4S)-1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)piperidin-4-yl]-(3,3-diphenylazetidin-1-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 667.14 g/mol, XLogP of 7.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)piperidin-4-yl]-(3,3-diphenylazetidin-1-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90654452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).