2-chloro-N-[[4,4-difluoro-1-(3-propylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide

C24H31ClF5N3O3S — CID 89482763

IUPAC2-chloro-N-[[4,4-difluoro-1-(3-propylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide
SMILESCCCS(=O)(=O)N1CC2CCC(C1)N2C1(CNC(=O)c2ccc(C(F)(F)F)cc2Cl)CCC(F)(F)CC1
InChIInChI=1S/C24H31ClF5N3O3S/c1-2-11-37(35,36)32-13-17-4-5-18(14-32)33(17)22(7-9-23(26,27)10-8-22)15-31-21(34)19-6-3-16(12-20(19)25)24(28,29)30/h3,6,12,17-18H,2,4-5,7-11,13-15H2,1H3,(H,31,34)
InChIKeyIPLOHLZZQXCWDS-UHFFFAOYSA-N
MW572.04 g/mol
LogP4.93
Rot. Bonds7

About 2-chloro-N-[[4,4-difluoro-1-(3-propylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide

2-chloro-N-[[4,4-difluoro-1-(3-propylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 89482763) has the molecular formula C24H31ClF5N3O3S and a molecular weight of 572.04 g/mol. Its IUPAC name is 2-chloro-N-[[4,4-difluoro-1-(3-propylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[[4,4-difluoro-1-(3-propylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide
PubChem CID89482763
Molecular FormulaC24H31ClF5N3O3S
Molecular Weight572.04 g/mol
Exact Mass571.17
IUPAC Name2-chloro-N-[[4,4-difluoro-1-(3-propylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide
SMILESCCCS(=O)(=O)N1CC2CCC(C1)N2C1(CNC(=O)c2ccc(C(F)(F)F)cc2Cl)CCC(F)(F)CC1
InChIInChI=1S/C24H31ClF5N3O3S/c1-2-11-37(35,36)32-13-17-4-5-18(14-32)33(17)22(7-9-23(26,27)10-8-22)15-31-21(34)19-6-3-16(12-20(19)25)24(28,29)30/h3,6,12,17-18H,2,4-5,7-11,13-15H2,1H3,(H,31,34)
InChIKeyIPLOHLZZQXCWDS-UHFFFAOYSA-N
XLogP4.93
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.04
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-N-[[4,4-difluoro-1-(3-propylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide with MolForge

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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-4-cyclopropyl-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 89482699
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(2-methyl-4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561901
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(2-methyl-4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride
CID 158146013
2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-fluorobenzamide;hydrochloride
CID 155546926
2-chloro-N-ethyl-4-(trifluoromethyl)benzamide;ethane;1-ethylsulfonyl-4-methyl-4-(2-methylpropyl)piperidine
CID 143452840
N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-2,4-bis(trifluoromethyl)benzamide
CID 54764169
N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,4-difluorobenzamide
CID 89482997
2,6-dichloro-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 89482512
N-[(1-aminocyclopropyl)methyl]-2-chloro-4-(trifluoromethyl)benzamide;hydrochloride
CID 171678638
2-chloro-4-methyl-N-[(4-piperidin-1-yl-1-propylsulfonylpiperidin-4-yl)methyl]benzamide
CID 143452817
2-chloro-N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-4-methylbenzamide
CID 162589871

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4,4-difluoro-1-(3-propylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 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) is 2-chloro-N-[[4,4-difluoro-1-(3-propylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[[4,4-difluoro-1-(3-propylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[[4,4-difluoro-1-(3-propylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide is CCCS(=O)(=O)N1CC2CCC(C1)N2C1(CNC(=O)c2ccc(C(F)(F)F)cc2Cl)CCC(F)(F)CC1.
What is the InChIKey of 2-chloro-N-[[4,4-difluoro-1-(3-propylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is IPLOHLZZQXCWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClF5N3O3S/c1-2-11-37(35,36)32-13-17-4-5-18(14-32)33(17)22(7-9-23(26,27)10-8-22)15-31-21(34)19-6-3-16(12-20(19)25)24(28,29)30/h3,6,12,17-18H,2,4-5,7-11,13-15H2,1H3,(H,31,34).
What are the key properties of 2-chloro-N-[[4,4-difluoro-1-(3-propylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide?
2-chloro-N-[[4,4-difluoro-1-(3-propylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 572.04 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4,4-difluoro-1-(3-propylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 89482763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).