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

C25H33ClF3N3O3 — CID 170308603

IUPAC(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-methylmorpholine;2,2,2-trifluoroacetic acid
SMILESCc1cc(C2CCC(N3C[C@H](C)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32ClN3O.C2HF3O2/c1-16-12-23(25-26(16)3)19-6-10-21(11-7-19)27-14-17(2)28-15-22(27)13-18-4-8-20(24)9-5-18;3-2(4,5)1(6)7/h4-5,8-9,12,17,19,21-22H,6-7,10-11,13-15H2,1-3H3;(H,6,7)/t17-,19?,21?,22-;/m0./s1
InChIKeyBZEUINNATPPWAS-OBJYHTSLSA-N
MW516.00 g/mol
LogP5.37
Rot. Bonds4

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

(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-methylmorpholine;2,2,2-trifluoroacetic acid (PubChem CID 170308603) has the molecular formula C25H33ClF3N3O3 and a molecular weight of 516.00 g/mol. Its IUPAC name is (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-methylmorpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-methylmorpholine;2,2,2-trifluoroacetic acid
PubChem CID170308603
Molecular FormulaC25H33ClF3N3O3
Molecular Weight516.00 g/mol
Exact Mass515.22
IUPAC Name(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-methylmorpholine;2,2,2-trifluoroacetic acid
SMILESCc1cc(C2CCC(N3C[C@H](C)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32ClN3O.C2HF3O2/c1-16-12-23(25-26(16)3)19-6-10-21(11-7-19)27-14-17(2)28-15-22(27)13-18-4-8-20(24)9-5-18;3-2(4,5)1(6)7/h4-5,8-9,12,17,19,21-22H,6-7,10-11,13-15H2,1-3H3;(H,6,7)/t17-,19?,21?,22-;/m0./s1
InChIKeyBZEUINNATPPWAS-OBJYHTSLSA-N
XLogP5.37
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.00
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-methylmorpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-methylmorpholine;2,2,2-trifluoroacetic acid (CID 170308603) is (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-methylmorpholine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-methylmorpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-methylmorpholine;2,2,2-trifluoroacetic acid is Cc1cc(C2CCC(N3C[C@H](C)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1C.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-methylmorpholine;2,2,2-trifluoroacetic acid?
The InChIKey is BZEUINNATPPWAS-OBJYHTSLSA-N. The full InChI is InChI=1S/C23H32ClN3O.C2HF3O2/c1-16-12-23(25-26(16)3)19-6-10-21(11-7-19)27-14-17(2)28-15-22(27)13-18-4-8-20(24)9-5-18;3-2(4,5)1(6)7/h4-5,8-9,12,17,19,21-22H,6-7,10-11,13-15H2,1-3H3;(H,6,7)/t17-,19?,21?,22-;/m0./s1.
What are the key properties of (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-methylmorpholine;2,2,2-trifluoroacetic acid?
(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-methylmorpholine;2,2,2-trifluoroacetic acid has a molecular weight of 516.00 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-methylmorpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170308603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).