N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetamide

C28H29F10N3O — CID 22086523

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1cc(F)cc(C(F)(F)F)c1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C28H29F10N3O/c29-22-13-18(12-21(15-22)28(36,37)38)24(41-8-6-40(7-9-41)23-4-2-1-3-5-23)25(42)39-16-17-10-19(26(30,31)32)14-20(11-17)27(33,34)35/h10-15,23-24H,1-9,16H2,(H,39,42)
InChIKeyNGNXIIKXLCYMQA-UHFFFAOYSA-N
MW613.54 g/mol
LogP7.19
Rot. Bonds6

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 22086523) has the molecular formula C28H29F10N3O and a molecular weight of 613.54 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetamide
PubChem CID22086523
Molecular FormulaC28H29F10N3O
Molecular Weight613.54 g/mol
Exact Mass613.22
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1cc(F)cc(C(F)(F)F)c1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C28H29F10N3O/c29-22-13-18(12-21(15-22)28(36,37)38)24(41-8-6-40(7-9-41)23-4-2-1-3-5-23)25(42)39-16-17-10-19(26(30,31)32)14-20(11-17)27(33,34)35/h10-15,23-24H,1-9,16H2,(H,39,42)
InChIKeyNGNXIIKXLCYMQA-UHFFFAOYSA-N
XLogP7.19
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.54
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-phenylacetamide
CID 22086513
N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-cyclohexylpiperazin-1-yl)-2-phenylacetamide;molecular hydrogen
CID 161237581
1-[1,3-bis[3,5-bis(trifluoromethyl)phenyl]propyl]-4-cyclohexylpiperazine
CID 173316962
4-[3,5-bis(trifluoromethyl)phenyl]-1-(4-cyclohexylpiperazin-1-yl)-1-phenylbutan-2-one
CID 59966198
1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-fluorophenyl)propyl]-4-cyclohexylpiperazine
CID 173317368
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-cyclopentylpiperazin-1-yl)-N-methyl-2-phenylacetamide
CID 20666481
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-2-(2-piperidin-1-ylethylamino)acetamide
CID 10346048
1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)propyl]-4-cyclohexylpiperazine
CID 173317143
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-cyclobutylpiperazin-1-yl)-N-methyl-2-phenylacetamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-N-methyl-2-phenylacetamide;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-N-methyl-2-phenylacetamide;2-(4-cyclohexylpiperazin-1-yl)-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-phenylacetamide;N-[2-(3,5-dimethylphenyl)ethyl]-N-methyl-2-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)acetamide
CID 161251156
N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)acetamide
CID 59903091
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 153344454
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-phenylacetamide;molecular hydrogen
CID 159430884

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetamide (CID 22086523) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetamide is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1cc(F)cc(C(F)(F)F)c1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NGNXIIKXLCYMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F10N3O/c29-22-13-18(12-21(15-22)28(36,37)38)24(41-8-6-40(7-9-41)23-4-2-1-3-5-23)25(42)39-16-17-10-19(26(30,31)32)14-20(11-17)27(33,34)35/h10-15,23-24H,1-9,16H2,(H,39,42).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 613.54 g/mol, XLogP of 7.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 22086523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).