N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-2,4-bis(trifluoromethyl)benzamide

C23H29F8N3O4S — CID 54764169

IUPACN-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-2,4-bis(trifluoromethyl)benzamide
SMILESCC(O)CS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(C(F)(F)F)cc3C(F)(F)F)CCC(F)(F)CC2)CC1
InChIInChI=1S/C23H29F8N3O4S/c1-15(35)13-39(37,38)34-10-8-33(9-11-34)20(4-6-21(24,25)7-5-20)14-32-19(36)17-3-2-16(22(26,27)28)12-18(17)23(29,30)31/h2-3,12,15,35H,4-11,13-14H2,1H3,(H,32,36)
InChIKeyWXQQATYKMOKZNA-UHFFFAOYSA-N
MW595.55 g/mol
LogP3.73
Rot. Bonds7

About N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-2,4-bis(trifluoromethyl)benzamide

N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-2,4-bis(trifluoromethyl)benzamide (PubChem CID 54764169) has the molecular formula C23H29F8N3O4S and a molecular weight of 595.55 g/mol. Its IUPAC name is N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-2,4-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-2,4-bis(trifluoromethyl)benzamide
PubChem CID54764169
Molecular FormulaC23H29F8N3O4S
Molecular Weight595.55 g/mol
Exact Mass595.18
IUPAC NameN-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-2,4-bis(trifluoromethyl)benzamide
SMILESCC(O)CS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(C(F)(F)F)cc3C(F)(F)F)CCC(F)(F)CC2)CC1
InChIInChI=1S/C23H29F8N3O4S/c1-15(35)13-39(37,38)34-10-8-33(9-11-34)20(4-6-21(24,25)7-5-20)14-32-19(36)17-3-2-16(22(26,27)28)12-18(17)23(29,30)31/h2-3,12,15,35H,4-11,13-14H2,1H3,(H,32,36)
InChIKeyWXQQATYKMOKZNA-UHFFFAOYSA-N
XLogP3.73
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.55
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-(trifluoromethyl)benzamide
CID 89482488
2-chloro-N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-4-methylbenzamide
CID 162589871
2,4-dichloro-N-[2-[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]ethyl]benzamide
CID 89482358
2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-fluorobenzamide;hydrochloride
CID 155546926
N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,6-difluorobenzamide
CID 155542972
N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,4-difluorobenzamide
CID 89482997
N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]-4-(trifluoromethyl)benzamide
CID 54764427
N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,6-difluorobenzamide
CID 71582799
2-chloro-N-[[4,4-difluoro-1-(3-propylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide
CID 89482763
2-chloro-4-cyclopropyl-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 89482699
2,6-dichloro-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 89482512
3-chloro-2-fluoro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide
CID 154337816

Frequently Asked Questions

What is the IUPAC name of N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-2,4-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-2,4-bis(trifluoromethyl)benzamide (CID 54764169) is N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-2,4-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-2,4-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-2,4-bis(trifluoromethyl)benzamide is CC(O)CS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(C(F)(F)F)cc3C(F)(F)F)CCC(F)(F)CC2)CC1.
What is the InChIKey of N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-2,4-bis(trifluoromethyl)benzamide?
The InChIKey is WXQQATYKMOKZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F8N3O4S/c1-15(35)13-39(37,38)34-10-8-33(9-11-34)20(4-6-21(24,25)7-5-20)14-32-19(36)17-3-2-16(22(26,27)28)12-18(17)23(29,30)31/h2-3,12,15,35H,4-11,13-14H2,1H3,(H,32,36).
What are the key properties of N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-2,4-bis(trifluoromethyl)benzamide?
N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-2,4-bis(trifluoromethyl)benzamide has a molecular weight of 595.55 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-2,4-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 54764169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).