(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1-methyltriazol-4-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid

C24H32ClF3N4O5S — CID 170308658

IUPAC(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1-methyltriazol-4-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid
SMILESCn1cc(C2CCC(N3C[C@H](CS(C)(=O)=O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H31ClN4O3S.C2HF3O2/c1-26-13-22(24-25-26)17-5-9-19(10-6-17)27-12-21(15-31(2,28)29)30-14-20(27)11-16-3-7-18(23)8-4-16;3-2(4,5)1(6)7/h3-4,7-8,13,17,19-21H,5-6,9-12,14-15H2,1-2H3;(H,6,7)/t17?,19?,20-,21+;/m0./s1
InChIKeyUCBJDIAOFXGDMR-JNLDADHJSA-N
MW581.06 g/mol
LogP3.48
Rot. Bonds6

About (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1-methyltriazol-4-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid

(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1-methyltriazol-4-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid (PubChem CID 170308658) has the molecular formula C24H32ClF3N4O5S and a molecular weight of 581.06 g/mol. Its IUPAC name is (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1-methyltriazol-4-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1-methyltriazol-4-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid
PubChem CID170308658
Molecular FormulaC24H32ClF3N4O5S
Molecular Weight581.06 g/mol
Exact Mass580.17
IUPAC Name(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1-methyltriazol-4-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid
SMILESCn1cc(C2CCC(N3C[C@H](CS(C)(=O)=O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H31ClN4O3S.C2HF3O2/c1-26-13-22(24-25-26)17-5-9-19(10-6-17)27-12-21(15-31(2,28)29)30-14-20(27)11-16-3-7-18(23)8-4-16;3-2(4,5)1(6)7/h3-4,7-8,13,17,19-21H,5-6,9-12,14-15H2,1-2H3;(H,6,7)/t17?,19?,20-,21+;/m0./s1
InChIKeyUCBJDIAOFXGDMR-JNLDADHJSA-N
XLogP3.48
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.06
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1-methyltriazol-4-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1-methyltriazol-4-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid (CID 170308658) is (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1-methyltriazol-4-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1-methyltriazol-4-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1-methyltriazol-4-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid is Cn1cc(C2CCC(N3C[C@H](CS(C)(=O)=O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1-methyltriazol-4-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid?
The InChIKey is UCBJDIAOFXGDMR-JNLDADHJSA-N. The full InChI is InChI=1S/C22H31ClN4O3S.C2HF3O2/c1-26-13-22(24-25-26)17-5-9-19(10-6-17)27-12-21(15-31(2,28)29)30-14-20(27)11-16-3-7-18(23)8-4-16;3-2(4,5)1(6)7/h3-4,7-8,13,17,19-21H,5-6,9-12,14-15H2,1-2H3;(H,6,7)/t17?,19?,20-,21+;/m0./s1.
What are the key properties of (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1-methyltriazol-4-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid?
(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1-methyltriazol-4-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 581.06 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1-methyltriazol-4-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170308658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).