N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide

C37H41F3N6O6S — CID 90795522

IUPACN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
SMILESCOc1ccc([C@@H](CCCNS(=O)(=O)c2cn(C)nc2C(F)(F)F)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C37H41F3N6O6S/c1-24(25-10-6-5-7-11-25)44-18-20-45(21-19-44)29-13-8-12-27-33(29)36(48)46(35(27)47)28(26-15-16-30(51-3)31(22-26)52-4)14-9-17-41-53(49,50)32-23-43(2)42-34(32)37(38,39)40/h5-8,10-13,15-16,22-24,28,41H,9,14,17-21H2,1-4H3/t24?,28-/m1/s1
InChIKeyKCLGKIGUCCIFHD-ITCMONMYSA-N
MW754.83 g/mol
LogP5.44
Rot. Bonds13

About N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide (PubChem CID 90795522) has the molecular formula C37H41F3N6O6S and a molecular weight of 754.83 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
PubChem CID90795522
Molecular FormulaC37H41F3N6O6S
Molecular Weight754.83 g/mol
Exact Mass754.28
IUPAC NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
SMILESCOc1ccc([C@@H](CCCNS(=O)(=O)c2cn(C)nc2C(F)(F)F)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C37H41F3N6O6S/c1-24(25-10-6-5-7-11-25)44-18-20-45(21-19-44)29-13-8-12-27-33(29)36(48)46(35(27)47)28(26-15-16-30(51-3)31(22-26)52-4)14-9-17-41-53(49,50)32-23-43(2)42-34(32)37(38,39)40/h5-8,10-13,15-16,22-24,28,41H,9,14,17-21H2,1-4H3/t24?,28-/m1/s1
InChIKeyKCLGKIGUCCIFHD-ITCMONMYSA-N
XLogP5.44
TPSA126.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.83
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide (CID 90795522) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide.
What is the SMILES notation for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide is COc1ccc([C@@H](CCCNS(=O)(=O)c2cn(C)nc2C(F)(F)F)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC.
What is the InChIKey of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The InChIKey is KCLGKIGUCCIFHD-ITCMONMYSA-N. The full InChI is InChI=1S/C37H41F3N6O6S/c1-24(25-10-6-5-7-11-25)44-18-20-45(21-19-44)29-13-8-12-27-33(29)36(48)46(35(27)47)28(26-15-16-30(51-3)31(22-26)52-4)14-9-17-41-53(49,50)32-23-43(2)42-34(32)37(38,39)40/h5-8,10-13,15-16,22-24,28,41H,9,14,17-21H2,1-4H3/t24?,28-/m1/s1.
What are the key properties of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide has a molecular weight of 754.83 g/mol, XLogP of 5.44, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide is sourced from PubChem (CID 90795522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).