ethyl 4-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate

C32H34ClF2N3O4S — CID 10211394

IUPACethyl 4-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccc([C@H](c3ccc(Cl)cc3)N3CC(=C(c4cc(F)cc(F)c4)S(C)(=O)=O)C3)cc2)CC1
InChIInChI=1S/C32H34ClF2N3O4S/c1-3-42-32(39)37-14-12-36(13-15-37)19-22-4-6-23(7-5-22)30(24-8-10-27(33)11-9-24)38-20-26(21-38)31(43(2,40)41)25-16-28(34)18-29(35)17-25/h4-11,16-18,30H,3,12-15,19-21H2,1-2H3/t30-/m1/s1
InChIKeyXNEVLQQRKGVBQT-SSEXGKCCSA-N
MW630.16 g/mol
LogP5.75
Rot. Bonds8

About ethyl 4-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate

ethyl 4-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 10211394) has the molecular formula C32H34ClF2N3O4S and a molecular weight of 630.16 g/mol. Its IUPAC name is ethyl 4-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID10211394
Molecular FormulaC32H34ClF2N3O4S
Molecular Weight630.16 g/mol
Exact Mass629.19
IUPAC Nameethyl 4-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccc([C@H](c3ccc(Cl)cc3)N3CC(=C(c4cc(F)cc(F)c4)S(C)(=O)=O)C3)cc2)CC1
InChIInChI=1S/C32H34ClF2N3O4S/c1-3-42-32(39)37-14-12-36(13-15-37)19-22-4-6-23(7-5-22)30(24-8-10-27(33)11-9-24)38-20-26(21-38)31(43(2,40)41)25-16-28(34)18-29(35)17-25/h4-11,16-18,30H,3,12-15,19-21H2,1-2H3/t30-/m1/s1
InChIKeyXNEVLQQRKGVBQT-SSEXGKCCSA-N
XLogP5.75
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.16
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate (CID 10211394) is ethyl 4-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2ccc([C@H](c3ccc(Cl)cc3)N3CC(=C(c4cc(F)cc(F)c4)S(C)(=O)=O)C3)cc2)CC1.
What is the InChIKey of ethyl 4-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is XNEVLQQRKGVBQT-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H34ClF2N3O4S/c1-3-42-32(39)37-14-12-36(13-15-37)19-22-4-6-23(7-5-22)30(24-8-10-27(33)11-9-24)38-20-26(21-38)31(43(2,40)41)25-16-28(34)18-29(35)17-25/h4-11,16-18,30H,3,12-15,19-21H2,1-2H3/t30-/m1/s1.
What are the key properties of ethyl 4-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate?
ethyl 4-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 630.16 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 10211394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).