(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine;hydrochloride

C24H32Cl2F3N3O3S — CID 169320988

IUPAC(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine;hydrochloride
SMILESCl.Cn1nc(C2CCC(N3C[C@H](CS(C)(=O)=O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C24H31ClF3N3O3S.ClH/c1-30-23(24(26,27)28)12-22(29-30)17-5-9-19(10-6-17)31-13-21(15-35(2,32)33)34-14-20(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;1H/t17?,19?,20-,21+;/m0./s1
InChIKeyKAQHJLOUVCRRFF-JNLDADHJSA-N
MW570.51 g/mol
LogP4.90
Rot. Bonds6

About (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine;hydrochloride

(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine;hydrochloride (PubChem CID 169320988) has the molecular formula C24H32Cl2F3N3O3S and a molecular weight of 570.51 g/mol. Its IUPAC name is (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine;hydrochloride.

Molecular Properties

Compound Name(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine;hydrochloride
PubChem CID169320988
Molecular FormulaC24H32Cl2F3N3O3S
Molecular Weight570.51 g/mol
Exact Mass569.15
IUPAC Name(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine;hydrochloride
SMILESCl.Cn1nc(C2CCC(N3C[C@H](CS(C)(=O)=O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C24H31ClF3N3O3S.ClH/c1-30-23(24(26,27)28)12-22(29-30)17-5-9-19(10-6-17)31-13-21(15-35(2,32)33)34-14-20(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;1H/t17?,19?,20-,21+;/m0./s1
InChIKeyKAQHJLOUVCRRFF-JNLDADHJSA-N
XLogP4.90
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.51
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine;hydrochloride?
The IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine;hydrochloride (CID 169320988) is (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine;hydrochloride.
What is the SMILES notation for (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine;hydrochloride?
The canonical SMILES for (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine;hydrochloride is Cl.Cn1nc(C2CCC(N3C[C@H](CS(C)(=O)=O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)cc1C(F)(F)F.
What is the InChIKey of (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine;hydrochloride?
The InChIKey is KAQHJLOUVCRRFF-JNLDADHJSA-N. The full InChI is InChI=1S/C24H31ClF3N3O3S.ClH/c1-30-23(24(26,27)28)12-22(29-30)17-5-9-19(10-6-17)31-13-21(15-35(2,32)33)34-14-20(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;1H/t17?,19?,20-,21+;/m0./s1.
What are the key properties of (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine;hydrochloride?
(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine;hydrochloride has a molecular weight of 570.51 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine;hydrochloride is sourced from PubChem (CID 169320988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).