4-[[(1R)-1-(2-chlorophenyl)-4-[[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]methyl]morpholine

C29H31ClF2N2O3S — CID 86609338

IUPAC4-[[(1R)-1-(2-chlorophenyl)-4-[[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]methyl]morpholine
SMILESCS(=O)(=O)C(=C1CN(CC2=CC[C@](CN3CCOCC3)(c3ccccc3Cl)C=C2)C1)c1cc(F)cc(F)c1
InChIInChI=1S/C29H31ClF2N2O3S/c1-38(35,36)28(22-14-24(31)16-25(32)15-22)23-18-34(19-23)17-21-6-8-29(9-7-21,20-33-10-12-37-13-11-33)26-4-2-3-5-27(26)30/h2-8,14-16H,9-13,17-20H2,1H3/t29-/m1/s1
InChIKeyPDRMJMRRKNZJSA-GDLZYMKVSA-N
MW561.09 g/mol
LogP4.85
Rot. Bonds7

About 4-[[(1R)-1-(2-chlorophenyl)-4-[[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]methyl]morpholine

4-[[(1R)-1-(2-chlorophenyl)-4-[[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]methyl]morpholine (PubChem CID 86609338) has the molecular formula C29H31ClF2N2O3S and a molecular weight of 561.09 g/mol. Its IUPAC name is 4-[[(1R)-1-(2-chlorophenyl)-4-[[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[(1R)-1-(2-chlorophenyl)-4-[[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]methyl]morpholine
PubChem CID86609338
Molecular FormulaC29H31ClF2N2O3S
Molecular Weight561.09 g/mol
Exact Mass560.17
IUPAC Name4-[[(1R)-1-(2-chlorophenyl)-4-[[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]methyl]morpholine
SMILESCS(=O)(=O)C(=C1CN(CC2=CC[C@](CN3CCOCC3)(c3ccccc3Cl)C=C2)C1)c1cc(F)cc(F)c1
InChIInChI=1S/C29H31ClF2N2O3S/c1-38(35,36)28(22-14-24(31)16-25(32)15-22)23-18-34(19-23)17-21-6-8-29(9-7-21,20-33-10-12-37-13-11-33)26-4-2-3-5-27(26)30/h2-8,14-16H,9-13,17-20H2,1H3/t29-/m1/s1
InChIKeyPDRMJMRRKNZJSA-GDLZYMKVSA-N
XLogP4.85
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.09
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(2-chlorophenyl)-4-[[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]methyl]morpholine?
The IUPAC name of 4-[[(1R)-1-(2-chlorophenyl)-4-[[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]methyl]morpholine (CID 86609338) is 4-[[(1R)-1-(2-chlorophenyl)-4-[[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]methyl]morpholine.
What is the SMILES notation for 4-[[(1R)-1-(2-chlorophenyl)-4-[[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]methyl]morpholine?
The canonical SMILES for 4-[[(1R)-1-(2-chlorophenyl)-4-[[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]methyl]morpholine is CS(=O)(=O)C(=C1CN(CC2=CC[C@](CN3CCOCC3)(c3ccccc3Cl)C=C2)C1)c1cc(F)cc(F)c1.
What is the InChIKey of 4-[[(1R)-1-(2-chlorophenyl)-4-[[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]methyl]morpholine?
The InChIKey is PDRMJMRRKNZJSA-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H31ClF2N2O3S/c1-38(35,36)28(22-14-24(31)16-25(32)15-22)23-18-34(19-23)17-21-6-8-29(9-7-21,20-33-10-12-37-13-11-33)26-4-2-3-5-27(26)30/h2-8,14-16H,9-13,17-20H2,1H3/t29-/m1/s1.
What are the key properties of 4-[[(1R)-1-(2-chlorophenyl)-4-[[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]methyl]morpholine?
4-[[(1R)-1-(2-chlorophenyl)-4-[[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]methyl]morpholine has a molecular weight of 561.09 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(2-chlorophenyl)-4-[[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]methyl]morpholine is sourced from PubChem (CID 86609338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).