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

C24H31ClF3N3OS — CID 170357415

IUPAC5-[(4-chlorophenyl)methyl]-2-(methylsulfanylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine
SMILESCSCC1CN(C2CCC(c3cc(C(F)(F)F)n(C)n3)CC2)C(Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C24H31ClF3N3OS/c1-30-23(24(26,27)28)12-22(29-30)17-5-9-19(10-6-17)31-13-21(15-33-2)32-14-20(31)11-16-3-7-18(25)8-4-16/h3-4,7-8,12,17,19-21H,5-6,9-11,13-15H2,1-2H3
InChIKeyKNIQFNIUTXVZGI-UHFFFAOYSA-N
MW502.05 g/mol
LogP5.79
Rot. Bonds6

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

5-[(4-chlorophenyl)methyl]-2-(methylsulfanylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine (PubChem CID 170357415) has the molecular formula C24H31ClF3N3OS and a molecular weight of 502.05 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-2-(methylsulfanylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-2-(methylsulfanylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine
PubChem CID170357415
Molecular FormulaC24H31ClF3N3OS
Molecular Weight502.05 g/mol
Exact Mass501.18
IUPAC Name5-[(4-chlorophenyl)methyl]-2-(methylsulfanylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine
SMILESCSCC1CN(C2CCC(c3cc(C(F)(F)F)n(C)n3)CC2)C(Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C24H31ClF3N3OS/c1-30-23(24(26,27)28)12-22(29-30)17-5-9-19(10-6-17)31-13-21(15-33-2)32-14-20(31)11-16-3-7-18(25)8-4-16/h3-4,7-8,12,17,19-21H,5-6,9-11,13-15H2,1-2H3
InChIKeyKNIQFNIUTXVZGI-UHFFFAOYSA-N
XLogP5.79
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.05
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-2-(methylsulfanylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-2-(methylsulfanylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine (CID 170357415) is 5-[(4-chlorophenyl)methyl]-2-(methylsulfanylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-2-(methylsulfanylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-2-(methylsulfanylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine is CSCC1CN(C2CCC(c3cc(C(F)(F)F)n(C)n3)CC2)C(Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-2-(methylsulfanylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine?
The InChIKey is KNIQFNIUTXVZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClF3N3OS/c1-30-23(24(26,27)28)12-22(29-30)17-5-9-19(10-6-17)31-13-21(15-33-2)32-14-20(31)11-16-3-7-18(25)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]-2-(methylsulfanylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine?
5-[(4-chlorophenyl)methyl]-2-(methylsulfanylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine has a molecular weight of 502.05 g/mol, XLogP of 5.79, 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]-2-(methylsulfanylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine is sourced from PubChem (CID 170357415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).