(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;2,2,2-trifluoroacetic acid

C25H33ClF3N3O5S — CID 170308613

IUPAC(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;2,2,2-trifluoroacetic acid
SMILESCn1ccc(C2CCC(N3C[C@H](CS(C)(=O)=O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32ClN3O3S.C2HF3O2/c1-26-12-11-23(25-26)18-5-9-20(10-6-18)27-14-22(16-31(2,28)29)30-15-21(27)13-17-3-7-19(24)8-4-17;3-2(4,5)1(6)7/h3-4,7-8,11-12,18,20-22H,5-6,9-10,13-16H2,1-2H3;(H,6,7)/t18?,20?,21-,22+;/m0./s1
InChIKeyOOAKCKQPLOKBMV-PPSDWQLLSA-N
MW580.07 g/mol
LogP4.09
Rot. Bonds6

About (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;2,2,2-trifluoroacetic acid

(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;2,2,2-trifluoroacetic acid (PubChem CID 170308613) has the molecular formula C25H33ClF3N3O5S and a molecular weight of 580.07 g/mol. Its IUPAC name is (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;2,2,2-trifluoroacetic acid
PubChem CID170308613
Molecular FormulaC25H33ClF3N3O5S
Molecular Weight580.07 g/mol
Exact Mass579.18
IUPAC Name(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;2,2,2-trifluoroacetic acid
SMILESCn1ccc(C2CCC(N3C[C@H](CS(C)(=O)=O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32ClN3O3S.C2HF3O2/c1-26-12-11-23(25-26)18-5-9-20(10-6-18)27-14-22(16-31(2,28)29)30-15-21(27)13-17-3-7-19(24)8-4-17;3-2(4,5)1(6)7/h3-4,7-8,11-12,18,20-22H,5-6,9-10,13-16H2,1-2H3;(H,6,7)/t18?,20?,21-,22+;/m0./s1
InChIKeyOOAKCKQPLOKBMV-PPSDWQLLSA-N
XLogP4.09
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.07
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;2,2,2-trifluoroacetic acid (CID 170308613) is (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;2,2,2-trifluoroacetic acid is Cn1ccc(C2CCC(N3C[C@H](CS(C)(=O)=O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;2,2,2-trifluoroacetic acid?
The InChIKey is OOAKCKQPLOKBMV-PPSDWQLLSA-N. The full InChI is InChI=1S/C23H32ClN3O3S.C2HF3O2/c1-26-12-11-23(25-26)18-5-9-20(10-6-18)27-14-22(16-31(2,28)29)30-15-21(27)13-17-3-7-19(24)8-4-17;3-2(4,5)1(6)7/h3-4,7-8,11-12,18,20-22H,5-6,9-10,13-16H2,1-2H3;(H,6,7)/t18?,20?,21-,22+;/m0./s1.
What are the key properties of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;2,2,2-trifluoroacetic acid?
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 580.07 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170308613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).