6-(3,4-dichlorophenyl)-6-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one

C30H29Cl2F3N2O3 — CID 67012516

IUPAC6-(3,4-dichlorophenyl)-6-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one
SMILESO=C1COC(CCN2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)(c2ccc(Cl)c(Cl)c2)CN1c1ccccc1
InChIInChI=1S/C30H29Cl2F3N2O3/c31-25-10-9-22(18-26(25)32)29(20-37(27(38)19-40-29)24-7-2-1-3-8-24)13-16-36-14-11-28(39,12-15-36)21-5-4-6-23(17-21)30(33,34)35/h1-10,17-18,39H,11-16,19-20H2
InChIKeyUDLMUJJVVURUHZ-UHFFFAOYSA-N
MW593.47 g/mol
LogP6.64
Rot. Bonds6

About 6-(3,4-dichlorophenyl)-6-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one

6-(3,4-dichlorophenyl)-6-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one (PubChem CID 67012516) has the molecular formula C30H29Cl2F3N2O3 and a molecular weight of 593.47 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-6-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-6-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one
PubChem CID67012516
Molecular FormulaC30H29Cl2F3N2O3
Molecular Weight593.47 g/mol
Exact Mass592.15
IUPAC Name6-(3,4-dichlorophenyl)-6-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one
SMILESO=C1COC(CCN2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)(c2ccc(Cl)c(Cl)c2)CN1c1ccccc1
InChIInChI=1S/C30H29Cl2F3N2O3/c31-25-10-9-22(18-26(25)32)29(20-37(27(38)19-40-29)24-7-2-1-3-8-24)13-16-36-14-11-28(39,12-15-36)21-5-4-6-23(17-21)30(33,34)35/h1-10,17-18,39H,11-16,19-20H2
InChIKeyUDLMUJJVVURUHZ-UHFFFAOYSA-N
XLogP6.64
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.47
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-6-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one?
The IUPAC name of 6-(3,4-dichlorophenyl)-6-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one (CID 67012516) is 6-(3,4-dichlorophenyl)-6-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-6-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one?
The canonical SMILES for 6-(3,4-dichlorophenyl)-6-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one is O=C1COC(CCN2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)(c2ccc(Cl)c(Cl)c2)CN1c1ccccc1.
What is the InChIKey of 6-(3,4-dichlorophenyl)-6-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one?
The InChIKey is UDLMUJJVVURUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2F3N2O3/c31-25-10-9-22(18-26(25)32)29(20-37(27(38)19-40-29)24-7-2-1-3-8-24)13-16-36-14-11-28(39,12-15-36)21-5-4-6-23(17-21)30(33,34)35/h1-10,17-18,39H,11-16,19-20H2.
What are the key properties of 6-(3,4-dichlorophenyl)-6-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one?
6-(3,4-dichlorophenyl)-6-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one has a molecular weight of 593.47 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-6-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one is sourced from PubChem (CID 67012516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).