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

C24H31ClF3N3O3 — CID 170308612

IUPAC(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[4-(5-methyl-1H-pyrazol-3-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid
SMILESCc1cc(C2CCC(N3C[C@H](C)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H30ClN3O.C2HF3O2/c1-15-11-22(25-24-15)18-5-9-20(10-6-18)26-13-16(2)27-14-21(26)12-17-3-7-19(23)8-4-17;3-2(4,5)1(6)7/h3-4,7-8,11,16,18,20-21H,5-6,9-10,12-14H2,1-2H3,(H,24,25);(H,6,7)/t16-,18?,20?,21-;/m0./s1
InChIKeyPMDFVEFALBQFMR-FZYLTFKNSA-N
MW501.98 g/mol
LogP5.36
Rot. Bonds4

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

(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[4-(5-methyl-1H-pyrazol-3-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid (PubChem CID 170308612) has the molecular formula C24H31ClF3N3O3 and a molecular weight of 501.98 g/mol. Its IUPAC name is (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[4-(5-methyl-1H-pyrazol-3-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[4-(5-methyl-1H-pyrazol-3-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid
PubChem CID170308612
Molecular FormulaC24H31ClF3N3O3
Molecular Weight501.98 g/mol
Exact Mass501.20
IUPAC Name(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[4-(5-methyl-1H-pyrazol-3-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid
SMILESCc1cc(C2CCC(N3C[C@H](C)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H30ClN3O.C2HF3O2/c1-15-11-22(25-24-15)18-5-9-20(10-6-18)26-13-16(2)27-14-21(26)12-17-3-7-19(23)8-4-17;3-2(4,5)1(6)7/h3-4,7-8,11,16,18,20-21H,5-6,9-10,12-14H2,1-2H3,(H,24,25);(H,6,7)/t16-,18?,20?,21-;/m0./s1
InChIKeyPMDFVEFALBQFMR-FZYLTFKNSA-N
XLogP5.36
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.98
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[4-(5-methyl-1H-pyrazol-3-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[4-(5-methyl-1H-pyrazol-3-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid (CID 170308612) is (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[4-(5-methyl-1H-pyrazol-3-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[4-(5-methyl-1H-pyrazol-3-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[4-(5-methyl-1H-pyrazol-3-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid is Cc1cc(C2CCC(N3C[C@H](C)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[4-(5-methyl-1H-pyrazol-3-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid?
The InChIKey is PMDFVEFALBQFMR-FZYLTFKNSA-N. The full InChI is InChI=1S/C22H30ClN3O.C2HF3O2/c1-15-11-22(25-24-15)18-5-9-20(10-6-18)26-13-16(2)27-14-21(26)12-17-3-7-19(23)8-4-17;3-2(4,5)1(6)7/h3-4,7-8,11,16,18,20-21H,5-6,9-10,12-14H2,1-2H3,(H,24,25);(H,6,7)/t16-,18?,20?,21-;/m0./s1.
What are the key properties of (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[4-(5-methyl-1H-pyrazol-3-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid?
(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[4-(5-methyl-1H-pyrazol-3-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 501.98 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[4-(5-methyl-1H-pyrazol-3-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170308612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).