5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfanylmethyl)morpholine

C23H31ClFN3OS — CID 170354857

IUPAC5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfanylmethyl)morpholine
SMILESCSCC1CN(C2CCC(c3cc(F)n(C)n3)CC2)C(Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C23H31ClFN3OS/c1-27-23(25)12-22(26-27)17-5-9-19(10-6-17)28-13-21(15-30-2)29-14-20(28)11-16-3-7-18(24)8-4-16/h3-4,7-8,12,17,19-21H,5-6,9-11,13-15H2,1-2H3
InChIKeyVQDMBMZRBKOAEH-UHFFFAOYSA-N
MW452.04 g/mol
LogP4.91
Rot. Bonds6

About 5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfanylmethyl)morpholine

5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfanylmethyl)morpholine (PubChem CID 170354857) has the molecular formula C23H31ClFN3OS and a molecular weight of 452.04 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfanylmethyl)morpholine.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfanylmethyl)morpholine
PubChem CID170354857
Molecular FormulaC23H31ClFN3OS
Molecular Weight452.04 g/mol
Exact Mass451.19
IUPAC Name5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfanylmethyl)morpholine
SMILESCSCC1CN(C2CCC(c3cc(F)n(C)n3)CC2)C(Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C23H31ClFN3OS/c1-27-23(25)12-22(26-27)17-5-9-19(10-6-17)28-13-21(15-30-2)29-14-20(28)11-16-3-7-18(24)8-4-16/h3-4,7-8,12,17,19-21H,5-6,9-11,13-15H2,1-2H3
InChIKeyVQDMBMZRBKOAEH-UHFFFAOYSA-N
XLogP4.91
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.04
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4-fluoropyrazol-1-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine
CID 169320914
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid
CID 169320981
(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine;hydrochloride
CID 169320988
(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine
CID 169320989
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine
CID 169321033
N-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide
CID 169321052
N-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide;hydrochloride
CID 169321220
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(fluoromethyl)morpholine
CID 169321242
(2,2,2-trifluoroacetyl) (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate
CID 170308583
(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1-propan-2-ylpyrazol-3-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid
CID 170308591
(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-methylmorpholine;2,2,2-trifluoroacetic acid
CID 170308603
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;2,2,2-trifluoroacetic acid
CID 170308613

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfanylmethyl)morpholine?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfanylmethyl)morpholine (CID 170354857) is 5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfanylmethyl)morpholine.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfanylmethyl)morpholine?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfanylmethyl)morpholine is CSCC1CN(C2CCC(c3cc(F)n(C)n3)CC2)C(Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfanylmethyl)morpholine?
The InChIKey is VQDMBMZRBKOAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClFN3OS/c1-27-23(25)12-22(26-27)17-5-9-19(10-6-17)28-13-21(15-30-2)29-14-20(28)11-16-3-7-18(24)8-4-16/h3-4,7-8,12,17,19-21H,5-6,9-11,13-15H2,1-2H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfanylmethyl)morpholine?
5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfanylmethyl)morpholine has a molecular weight of 452.04 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfanylmethyl)morpholine is sourced from PubChem (CID 170354857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).