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

C25H32ClF4N3O3 — CID 170308633

IUPAC(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(fluoromethyl)morpholine;2,2,2-trifluoroacetic acid
SMILESCc1cc(C2CCC(N3C[C@H](CF)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C23H31ClFN3O.C2HF3O2/c1-16-11-23(26-27(16)2)18-5-9-20(10-6-18)28-14-22(13-25)29-15-21(28)12-17-3-7-19(24)8-4-17;3-2(4,5)1(6)7/h3-4,7-8,11,18,20-22H,5-6,9-10,12-15H2,1-2H3;(H,6,7)/t18?,20?,21-,22-;/m0./s1
InChIKeyIYKNLCJXTAOKOJ-MXFXHJIRSA-N
MW533.99 g/mol
LogP5.32
Rot. Bonds5

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

(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(fluoromethyl)morpholine;2,2,2-trifluoroacetic acid (PubChem CID 170308633) has the molecular formula C25H32ClF4N3O3 and a molecular weight of 533.99 g/mol. Its IUPAC name is (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(fluoromethyl)morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(fluoromethyl)morpholine;2,2,2-trifluoroacetic acid
PubChem CID170308633
Molecular FormulaC25H32ClF4N3O3
Molecular Weight533.99 g/mol
Exact Mass533.21
IUPAC Name(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(fluoromethyl)morpholine;2,2,2-trifluoroacetic acid
SMILESCc1cc(C2CCC(N3C[C@H](CF)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C23H31ClFN3O.C2HF3O2/c1-16-11-23(26-27(16)2)18-5-9-20(10-6-18)28-14-22(13-25)29-15-21(28)12-17-3-7-19(24)8-4-17;3-2(4,5)1(6)7/h3-4,7-8,11,18,20-22H,5-6,9-10,12-15H2,1-2H3;(H,6,7)/t18?,20?,21-,22-;/m0./s1
InChIKeyIYKNLCJXTAOKOJ-MXFXHJIRSA-N
XLogP5.32
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.99
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-2-(fluoromethyl)morpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(fluoromethyl)morpholine;2,2,2-trifluoroacetic acid (CID 170308633) is (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(fluoromethyl)morpholine;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]-2-(fluoromethyl)morpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(fluoromethyl)morpholine;2,2,2-trifluoroacetic acid is Cc1cc(C2CCC(N3C[C@H](CF)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]-2-(fluoromethyl)morpholine;2,2,2-trifluoroacetic acid?
The InChIKey is IYKNLCJXTAOKOJ-MXFXHJIRSA-N. The full InChI is InChI=1S/C23H31ClFN3O.C2HF3O2/c1-16-11-23(26-27(16)2)18-5-9-20(10-6-18)28-14-22(13-25)29-15-21(28)12-17-3-7-19(24)8-4-17;3-2(4,5)1(6)7/h3-4,7-8,11,18,20-22H,5-6,9-10,12-15H2,1-2H3;(H,6,7)/t18?,20?,21-,22-;/m0./s1.
What are the key properties of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(fluoromethyl)morpholine;2,2,2-trifluoroacetic acid?
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(fluoromethyl)morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 533.99 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]-2-(fluoromethyl)morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170308633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).