(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4-fluoropyrazol-1-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine

C22H29ClFN3O3S — CID 169320914

IUPAC(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4-fluoropyrazol-1-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine
SMILESCS(=O)(=O)C[C@H]1CN(C2CCC(n3cc(F)cn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C22H29ClFN3O3S/c1-31(28,29)15-22-13-26(21(14-30-22)10-16-2-4-17(23)5-3-16)19-6-8-20(9-7-19)27-12-18(24)11-25-27/h2-5,11-12,19-22H,6-10,13-15H2,1H3/t19?,20?,21-,22+/m0/s1
InChIKeyRZCWNDVWKKOTOH-QZNJRLLKSA-N
MW470.01 g/mol
LogP3.52
Rot. Bonds6

About (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4-fluoropyrazol-1-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine

(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4-fluoropyrazol-1-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine (PubChem CID 169320914) has the molecular formula C22H29ClFN3O3S and a molecular weight of 470.01 g/mol. Its IUPAC name is (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4-fluoropyrazol-1-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine.

Molecular Properties

Compound Name(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4-fluoropyrazol-1-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine
PubChem CID169320914
Molecular FormulaC22H29ClFN3O3S
Molecular Weight470.01 g/mol
Exact Mass469.16
IUPAC Name(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4-fluoropyrazol-1-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine
SMILESCS(=O)(=O)C[C@H]1CN(C2CCC(n3cc(F)cn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C22H29ClFN3O3S/c1-31(28,29)15-22-13-26(21(14-30-22)10-16-2-4-17(23)5-3-16)19-6-8-20(9-7-19)27-12-18(24)11-25-27/h2-5,11-12,19-22H,6-10,13-15H2,1H3/t19?,20?,21-,22+/m0/s1
InChIKeyRZCWNDVWKKOTOH-QZNJRLLKSA-N
XLogP3.52
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.01
LogP ≤ 53.52
H-Bond Donors ≤ 50
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-(4-fluoropyrazol-1-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine?
The IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4-fluoropyrazol-1-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine (CID 169320914) is (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4-fluoropyrazol-1-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine.
What is the SMILES notation for (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4-fluoropyrazol-1-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine?
The canonical SMILES for (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4-fluoropyrazol-1-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine is CS(=O)(=O)C[C@H]1CN(C2CCC(n3cc(F)cn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4-fluoropyrazol-1-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine?
The InChIKey is RZCWNDVWKKOTOH-QZNJRLLKSA-N. The full InChI is InChI=1S/C22H29ClFN3O3S/c1-31(28,29)15-22-13-26(21(14-30-22)10-16-2-4-17(23)5-3-16)19-6-8-20(9-7-19)27-12-18(24)11-25-27/h2-5,11-12,19-22H,6-10,13-15H2,1H3/t19?,20?,21-,22+/m0/s1.
What are the key properties of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4-fluoropyrazol-1-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine?
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4-fluoropyrazol-1-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine has a molecular weight of 470.01 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 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-(4-fluoropyrazol-1-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine is sourced from PubChem (CID 169320914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).