N-cyclopropylsulfonyl-5-ethyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide

C24H27F4N3O3S — CID 137432458

IUPACN-cyclopropylsulfonyl-5-ethyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide
SMILESCCc1cc(C(=O)NS(=O)(=O)C2CC2)c(F)cc1CN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H27F4N3O3S/c1-2-16-13-21(23(32)29-35(33,34)20-7-8-20)22(25)14-17(16)15-30-9-11-31(12-10-30)19-5-3-18(4-6-19)24(26,27)28/h3-6,13-14,20H,2,7-12,15H2,1H3,(H,29,32)
InChIKeyWSDBFMLSNUZSBL-UHFFFAOYSA-N
MW513.56 g/mol
LogP3.95
Rot. Bonds7

About N-cyclopropylsulfonyl-5-ethyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide

N-cyclopropylsulfonyl-5-ethyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide (PubChem CID 137432458) has the molecular formula C24H27F4N3O3S and a molecular weight of 513.56 g/mol. Its IUPAC name is N-cyclopropylsulfonyl-5-ethyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-cyclopropylsulfonyl-5-ethyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide
PubChem CID137432458
Molecular FormulaC24H27F4N3O3S
Molecular Weight513.56 g/mol
Exact Mass513.17
IUPAC NameN-cyclopropylsulfonyl-5-ethyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide
SMILESCCc1cc(C(=O)NS(=O)(=O)C2CC2)c(F)cc1CN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H27F4N3O3S/c1-2-16-13-21(23(32)29-35(33,34)20-7-8-20)22(25)14-17(16)15-30-9-11-31(12-10-30)19-5-3-18(4-6-19)24(26,27)28/h3-6,13-14,20H,2,7-12,15H2,1H3,(H,29,32)
InChIKeyWSDBFMLSNUZSBL-UHFFFAOYSA-N
XLogP3.95
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.56
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-2-fluorobenzamide
CID 137432454
N-cyclopropylsulfonyl-5-ethenyl-2-fluoro-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]benzamide
CID 137432487
5-chloro-4-[[4-(2-chloro-4-fluoro-3-methylphenyl)piperazin-1-yl]methyl]-N-cyclopropylsulfonyl-2-fluorobenzamide
CID 137432431
4-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-5-ethyl-2-fluoro-N-methylsulfonylbenzamide
CID 122485888
N-cyclopropylsulfonyl-5-ethenyl-2-fluoro-4-[[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methyl]benzamide
CID 162153391
5-chloro-4-[[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-N-ethylsulfonyl-2-fluorobenzamide
CID 122485944
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid
CID 118110586
5-chloro-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-ethylsulfanyl-2-fluorobenzamide
CID 145131842
N-(benzenesulfonyl)-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide
CID 158400725
N-ethyl-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 165433778
[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylphosphonic acid
CID 162536662
1-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]propan-1-one
CID 100934736

Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfonyl-5-ethyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide?
The IUPAC name of N-cyclopropylsulfonyl-5-ethyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide (CID 137432458) is N-cyclopropylsulfonyl-5-ethyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide.
What is the SMILES notation for N-cyclopropylsulfonyl-5-ethyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide?
The canonical SMILES for N-cyclopropylsulfonyl-5-ethyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide is CCc1cc(C(=O)NS(=O)(=O)C2CC2)c(F)cc1CN1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-cyclopropylsulfonyl-5-ethyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide?
The InChIKey is WSDBFMLSNUZSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4N3O3S/c1-2-16-13-21(23(32)29-35(33,34)20-7-8-20)22(25)14-17(16)15-30-9-11-31(12-10-30)19-5-3-18(4-6-19)24(26,27)28/h3-6,13-14,20H,2,7-12,15H2,1H3,(H,29,32).
What are the key properties of N-cyclopropylsulfonyl-5-ethyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide?
N-cyclopropylsulfonyl-5-ethyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide has a molecular weight of 513.56 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropylsulfonyl-5-ethyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 137432458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).