4-(4-chlorophenyl)-1-[2-[(2R,5S)-2-[(4-fluorophenyl)methyl]-5-methylmorpholin-4-yl]ethyl]-3,3-dimethylpiperidin-4-ol

C27H36ClFN2O2 — CID 46840913

IUPAC4-(4-chlorophenyl)-1-[2-[(2R,5S)-2-[(4-fluorophenyl)methyl]-5-methylmorpholin-4-yl]ethyl]-3,3-dimethylpiperidin-4-ol
SMILESC[C@H]1CO[C@H](Cc2ccc(F)cc2)CN1CCN1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C27H36ClFN2O2/c1-20-18-33-25(16-21-4-10-24(29)11-5-21)17-31(20)15-14-30-13-12-27(32,26(2,3)19-30)22-6-8-23(28)9-7-22/h4-11,20,25,32H,12-19H2,1-3H3/t20-,25+,27?/m0/s1
InChIKeyYHNMBCHTPDCVND-LMGBWPAFSA-N
MW475.05 g/mol
LogP4.73
Rot. Bonds6

About 4-(4-chlorophenyl)-1-[2-[(2R,5S)-2-[(4-fluorophenyl)methyl]-5-methylmorpholin-4-yl]ethyl]-3,3-dimethylpiperidin-4-ol

4-(4-chlorophenyl)-1-[2-[(2R,5S)-2-[(4-fluorophenyl)methyl]-5-methylmorpholin-4-yl]ethyl]-3,3-dimethylpiperidin-4-ol (PubChem CID 46840913) has the molecular formula C27H36ClFN2O2 and a molecular weight of 475.05 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[2-[(2R,5S)-2-[(4-fluorophenyl)methyl]-5-methylmorpholin-4-yl]ethyl]-3,3-dimethylpiperidin-4-ol.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-[2-[(2R,5S)-2-[(4-fluorophenyl)methyl]-5-methylmorpholin-4-yl]ethyl]-3,3-dimethylpiperidin-4-ol
PubChem CID46840913
Molecular FormulaC27H36ClFN2O2
Molecular Weight475.05 g/mol
Exact Mass474.24
IUPAC Name4-(4-chlorophenyl)-1-[2-[(2R,5S)-2-[(4-fluorophenyl)methyl]-5-methylmorpholin-4-yl]ethyl]-3,3-dimethylpiperidin-4-ol
SMILESC[C@H]1CO[C@H](Cc2ccc(F)cc2)CN1CCN1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C27H36ClFN2O2/c1-20-18-33-25(16-21-4-10-24(29)11-5-21)17-31(20)15-14-30-13-12-27(32,26(2,3)19-30)22-6-8-23(28)9-7-22/h4-11,20,25,32H,12-19H2,1-3H3/t20-,25+,27?/m0/s1
InChIKeyYHNMBCHTPDCVND-LMGBWPAFSA-N
XLogP4.73
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.05
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-[2-[(2R,5S)-2-[(4-fluorophenyl)methyl]-5-methylmorpholin-4-yl]ethyl]-3,3-dimethylpiperidin-4-ol?
The IUPAC name of 4-(4-chlorophenyl)-1-[2-[(2R,5S)-2-[(4-fluorophenyl)methyl]-5-methylmorpholin-4-yl]ethyl]-3,3-dimethylpiperidin-4-ol (CID 46840913) is 4-(4-chlorophenyl)-1-[2-[(2R,5S)-2-[(4-fluorophenyl)methyl]-5-methylmorpholin-4-yl]ethyl]-3,3-dimethylpiperidin-4-ol.
What is the SMILES notation for 4-(4-chlorophenyl)-1-[2-[(2R,5S)-2-[(4-fluorophenyl)methyl]-5-methylmorpholin-4-yl]ethyl]-3,3-dimethylpiperidin-4-ol?
The canonical SMILES for 4-(4-chlorophenyl)-1-[2-[(2R,5S)-2-[(4-fluorophenyl)methyl]-5-methylmorpholin-4-yl]ethyl]-3,3-dimethylpiperidin-4-ol is C[C@H]1CO[C@H](Cc2ccc(F)cc2)CN1CCN1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1.
What is the InChIKey of 4-(4-chlorophenyl)-1-[2-[(2R,5S)-2-[(4-fluorophenyl)methyl]-5-methylmorpholin-4-yl]ethyl]-3,3-dimethylpiperidin-4-ol?
The InChIKey is YHNMBCHTPDCVND-LMGBWPAFSA-N. The full InChI is InChI=1S/C27H36ClFN2O2/c1-20-18-33-25(16-21-4-10-24(29)11-5-21)17-31(20)15-14-30-13-12-27(32,26(2,3)19-30)22-6-8-23(28)9-7-22/h4-11,20,25,32H,12-19H2,1-3H3/t20-,25+,27?/m0/s1.
What are the key properties of 4-(4-chlorophenyl)-1-[2-[(2R,5S)-2-[(4-fluorophenyl)methyl]-5-methylmorpholin-4-yl]ethyl]-3,3-dimethylpiperidin-4-ol?
4-(4-chlorophenyl)-1-[2-[(2R,5S)-2-[(4-fluorophenyl)methyl]-5-methylmorpholin-4-yl]ethyl]-3,3-dimethylpiperidin-4-ol has a molecular weight of 475.05 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-[2-[(2R,5S)-2-[(4-fluorophenyl)methyl]-5-methylmorpholin-4-yl]ethyl]-3,3-dimethylpiperidin-4-ol is sourced from PubChem (CID 46840913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).