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

C23H31ClFN3O — CID 169321242

IUPAC(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(fluoromethyl)morpholine
SMILESCc1cc(C2CCC(N3C[C@H](CF)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1C
InChIInChI=1S/C23H31ClFN3O/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/h3-4,7-8,11,18,20-22H,5-6,9-10,12-15H2,1-2H3/t18?,20?,21-,22-/m0/s1
InChIKeyQNOAYBSELGQTLU-QJWFJBDNSA-N
MW419.97 g/mol
LogP4.69
Rot. Bonds5

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

(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(fluoromethyl)morpholine (PubChem CID 169321242) has the molecular formula C23H31ClFN3O and a molecular weight of 419.97 g/mol. Its IUPAC name is (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(fluoromethyl)morpholine.

Molecular Properties

Compound Name(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(fluoromethyl)morpholine
PubChem CID169321242
Molecular FormulaC23H31ClFN3O
Molecular Weight419.97 g/mol
Exact Mass419.21
IUPAC Name(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(fluoromethyl)morpholine
SMILESCc1cc(C2CCC(N3C[C@H](CF)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1C
InChIInChI=1S/C23H31ClFN3O/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/h3-4,7-8,11,18,20-22H,5-6,9-10,12-15H2,1-2H3/t18?,20?,21-,22-/m0/s1
InChIKeyQNOAYBSELGQTLU-QJWFJBDNSA-N
XLogP4.69
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.97
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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?
The IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(fluoromethyl)morpholine (CID 169321242) is (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(fluoromethyl)morpholine.
What is the SMILES notation for (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(fluoromethyl)morpholine?
The canonical SMILES for (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(fluoromethyl)morpholine is Cc1cc(C2CCC(N3C[C@H](CF)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1C.
What is the InChIKey of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(fluoromethyl)morpholine?
The InChIKey is QNOAYBSELGQTLU-QJWFJBDNSA-N. The full InChI is InChI=1S/C23H31ClFN3O/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/h3-4,7-8,11,18,20-22H,5-6,9-10,12-15H2,1-2H3/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?
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(fluoromethyl)morpholine has a molecular weight of 419.97 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 169321242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).