N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-phenylacetamide

C29H35F6N3O — CID 22086513

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-phenylacetamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)N1CCN(CCC2CCCCC2)CC1
InChIInChI=1S/C29H35F6N3O/c30-28(31,32)24-17-22(18-25(19-24)29(33,34)35)20-36-27(39)26(23-9-5-2-6-10-23)38-15-13-37(14-16-38)12-11-21-7-3-1-4-8-21/h2,5-6,9-10,17-19,21,26H,1,3-4,7-8,11-16,20H2,(H,36,39)
InChIKeyWKBXZWCDGKJKSP-UHFFFAOYSA-N
MW555.61 g/mol
LogP6.67
Rot. Bonds8

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-phenylacetamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-phenylacetamide (PubChem CID 22086513) has the molecular formula C29H35F6N3O and a molecular weight of 555.61 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-phenylacetamide
PubChem CID22086513
Molecular FormulaC29H35F6N3O
Molecular Weight555.61 g/mol
Exact Mass555.27
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-phenylacetamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)N1CCN(CCC2CCCCC2)CC1
InChIInChI=1S/C29H35F6N3O/c30-28(31,32)24-17-22(18-25(19-24)29(33,34)35)20-36-27(39)26(23-9-5-2-6-10-23)38-15-13-37(14-16-38)12-11-21-7-3-1-4-8-21/h2,5-6,9-10,17-19,21,26H,1,3-4,7-8,11-16,20H2,(H,36,39)
InChIKeyWKBXZWCDGKJKSP-UHFFFAOYSA-N
XLogP6.67
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.61
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetamide
CID 22086523
N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-cyclohexylpiperazin-1-yl)-2-phenylacetamide;molecular hydrogen
CID 161237581
N-(3-cyclopentylpropyl)-2-phenyl-2-pyrrolidin-1-ylacetamide
CID 56510051
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
4-[3,5-bis(trifluoromethyl)phenyl]-1-(4-cyclohexylpiperazin-1-yl)-1-phenylbutan-2-one
CID 59966198
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 56538727
1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-cyclohexylethyl)piperazine
CID 173317206
(2R)-2-phenyl-2-pyrrolidin-1-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 94749994
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(methylideneamino)-2-[2-(4-phenylpiperidin-1-yl)ethyl]but-3-enamide
CID 142892638
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-2-(2-piperidin-1-ylethylamino)acetamide
CID 10346048
2-phenyl-2-pyrrolidin-1-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 56509917
(2S)-2-phenyl-2-pyrrolidin-1-yl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 52523009

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-phenylacetamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-phenylacetamide (CID 22086513) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-phenylacetamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-phenylacetamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-phenylacetamide is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)N1CCN(CCC2CCCCC2)CC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-phenylacetamide?
The InChIKey is WKBXZWCDGKJKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F6N3O/c30-28(31,32)24-17-22(18-25(19-24)29(33,34)35)20-36-27(39)26(23-9-5-2-6-10-23)38-15-13-37(14-16-38)12-11-21-7-3-1-4-8-21/h2,5-6,9-10,17-19,21,26H,1,3-4,7-8,11-16,20H2,(H,36,39).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-phenylacetamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-phenylacetamide has a molecular weight of 555.61 g/mol, XLogP of 6.67, 8 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-(2-cyclohexylethyl)piperazin-1-yl]-2-phenylacetamide is sourced from PubChem (CID 22086513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).