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

C25H31ClF3N3O5 — CID 170308585

IUPAC(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(C2CCC(N3C[C@H](C(=O)O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C23H30ClN3O3.C2HF3O2/c1-15-11-21(25-26(15)2)17-5-9-19(10-6-17)27-13-22(23(28)29)30-14-20(27)12-16-3-7-18(24)8-4-16;3-2(4,5)1(6)7/h3-4,7-8,11,17,19-20,22H,5-6,9-10,12-14H2,1-2H3,(H,28,29);(H,6,7)/t17?,19?,20-,22+;/m0./s1
InChIKeyYBBVYKQDXCYZGE-CFUYIJMKSA-N
MW545.99 g/mol
LogP4.44
Rot. Bonds5

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

(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 170308585) has the molecular formula C25H31ClF3N3O5 and a molecular weight of 545.99 g/mol. Its IUPAC name is (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID170308585
Molecular FormulaC25H31ClF3N3O5
Molecular Weight545.99 g/mol
Exact Mass545.19
IUPAC Name(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(C2CCC(N3C[C@H](C(=O)O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C23H30ClN3O3.C2HF3O2/c1-15-11-21(25-26(15)2)17-5-9-19(10-6-17)27-13-22(23(28)29)30-14-20(27)12-16-3-7-18(24)8-4-16;3-2(4,5)1(6)7/h3-4,7-8,11,17,19-20,22H,5-6,9-10,12-14H2,1-2H3,(H,28,29);(H,6,7)/t17?,19?,20-,22+;/m0./s1
InChIKeyYBBVYKQDXCYZGE-CFUYIJMKSA-N
XLogP4.44
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.99
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 170308585) is (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1cc(C2CCC(N3C[C@H](C(=O)O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1C.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YBBVYKQDXCYZGE-CFUYIJMKSA-N. The full InChI is InChI=1S/C23H30ClN3O3.C2HF3O2/c1-15-11-21(25-26(15)2)17-5-9-19(10-6-17)27-13-22(23(28)29)30-14-20(27)12-16-3-7-18(24)8-4-16;3-2(4,5)1(6)7/h3-4,7-8,11,17,19-20,22H,5-6,9-10,12-14H2,1-2H3,(H,28,29);(H,6,7)/t17?,19?,20-,22+;/m0./s1.
What are the key properties of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 545.99 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170308585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).