N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(N-tert-butyl-N'-ethylcarbamimidoyl)piperazin-1-yl]-N-methyl-2-phenylacetamide

C30H39F6N5O — CID 15872242

IUPACN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(N-tert-butyl-N'-ethylcarbamimidoyl)piperazin-1-yl]-N-methyl-2-phenylacetamide
SMILESCC/N=C(\NC(C)(C)C)N1CCN(C(C(=O)N(C)CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIInChI=1S/C30H39F6N5O/c1-6-37-27(38-28(2,3)4)41-16-14-40(15-17-41)25(22-10-8-7-9-11-22)26(42)39(5)13-12-21-18-23(29(31,32)33)20-24(19-21)30(34,35)36/h7-11,18-20,25H,6,12-17H2,1-5H3,(H,37,38)
InChIKeyZXYXBAQOVVSYMF-UHFFFAOYSA-N
MW599.66 g/mol
LogP5.85
Rot. Bonds7

About N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(N-tert-butyl-N'-ethylcarbamimidoyl)piperazin-1-yl]-N-methyl-2-phenylacetamide

N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(N-tert-butyl-N'-ethylcarbamimidoyl)piperazin-1-yl]-N-methyl-2-phenylacetamide (PubChem CID 15872242) has the molecular formula C30H39F6N5O and a molecular weight of 599.66 g/mol. Its IUPAC name is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(N-tert-butyl-N'-ethylcarbamimidoyl)piperazin-1-yl]-N-methyl-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(N-tert-butyl-N'-ethylcarbamimidoyl)piperazin-1-yl]-N-methyl-2-phenylacetamide
PubChem CID15872242
Molecular FormulaC30H39F6N5O
Molecular Weight599.66 g/mol
Exact Mass599.31
IUPAC NameN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(N-tert-butyl-N'-ethylcarbamimidoyl)piperazin-1-yl]-N-methyl-2-phenylacetamide
SMILESCC/N=C(\NC(C)(C)C)N1CCN(C(C(=O)N(C)CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIInChI=1S/C30H39F6N5O/c1-6-37-27(38-28(2,3)4)41-16-14-40(15-17-41)25(22-10-8-7-9-11-22)26(42)39(5)13-12-21-18-23(29(31,32)33)20-24(19-21)30(34,35)36/h7-11,18-20,25H,6,12-17H2,1-5H3,(H,37,38)
InChIKeyZXYXBAQOVVSYMF-UHFFFAOYSA-N
XLogP5.85
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.66
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-(4-fluorophenyl)-2-(2-(piperidin-1-yl)ethylamino)acetamide
CID 10346048
(S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-phenyl-2-(2-(piperidin-1-yl)ethylamino)acetamide
CID 10458152
N-((3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl)-4-oxo-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
CID 11548734
2-Amino-3-cyclohexyl-5,5-bis(3-methylphenyl)imidazol-4-one
CID 76317509
(2R,5S,7R)-N8-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-7-(4-fluoro-2-methylphenyl)-N8-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide hydrochloride
CID 44251421
(2R,5S,7R)-N8-{(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-7-(4-fluoro-2-methylphenyl)-N8-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide
CID 58169853
(2S,5S,7R)-N8-{(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-7-(4-fluoro-2-methylphenyl)-N8-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide
CID 58169859
(2R,5S,7R)-N8-{[3,5-bis(trifluoromethyl) phenyl]methyl}-7-(4-fluoro-2-methylphenyl)-N8-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide
CID 58169865
(5R,7R)-N8-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-7-(4-fluoro-2-methylphenyl)-N8-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide
CID 58169884
(2S,5S,7R)-N8-{[3,5-bis(trifluoromethyl)phenyl]methyl}-7-(4-fluoro-2-methylphenyl)-N8-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide
CID 58169909
(2S,5S,7R)-N8-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-7-(4-fluoro-2-methylphenyl)-N8-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide hydrochloride
CID 86684789
4-[2-Acetylamino-3-(2-fluoro-phenyl)-propionylamino]-piperidine-1-carboxylic acid benzylamide
CID 6487337

Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(N-tert-butyl-N'-ethylcarbamimidoyl)piperazin-1-yl]-N-methyl-2-phenylacetamide?
The IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(N-tert-butyl-N'-ethylcarbamimidoyl)piperazin-1-yl]-N-methyl-2-phenylacetamide (CID 15872242) is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(N-tert-butyl-N'-ethylcarbamimidoyl)piperazin-1-yl]-N-methyl-2-phenylacetamide.
What is the SMILES notation for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(N-tert-butyl-N'-ethylcarbamimidoyl)piperazin-1-yl]-N-methyl-2-phenylacetamide?
The canonical SMILES for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(N-tert-butyl-N'-ethylcarbamimidoyl)piperazin-1-yl]-N-methyl-2-phenylacetamide is CC/N=C(\NC(C)(C)C)N1CCN(C(C(=O)N(C)CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1.
What is the InChIKey of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(N-tert-butyl-N'-ethylcarbamimidoyl)piperazin-1-yl]-N-methyl-2-phenylacetamide?
The InChIKey is ZXYXBAQOVVSYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F6N5O/c1-6-37-27(38-28(2,3)4)41-16-14-40(15-17-41)25(22-10-8-7-9-11-22)26(42)39(5)13-12-21-18-23(29(31,32)33)20-24(19-21)30(34,35)36/h7-11,18-20,25H,6,12-17H2,1-5H3,(H,37,38).
What are the key properties of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(N-tert-butyl-N'-ethylcarbamimidoyl)piperazin-1-yl]-N-methyl-2-phenylacetamide?
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(N-tert-butyl-N'-ethylcarbamimidoyl)piperazin-1-yl]-N-methyl-2-phenylacetamide has a molecular weight of 599.66 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(N-tert-butyl-N'-ethylcarbamimidoyl)piperazin-1-yl]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 15872242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).