(6S)-4-[3-(methylamino)benzoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one

C28H28F3N3O2 — CID 122600862

IUPAC(6S)-4-[3-(methylamino)benzoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESCNc1cccc(C(=O)N2CC(=O)N(Cc3cccc(C(F)(F)F)c3)[C@@H](CCc3ccccc3)C2)c1
InChIInChI=1S/C28H28F3N3O2/c1-32-24-12-6-10-22(16-24)27(36)33-18-25(14-13-20-7-3-2-4-8-20)34(26(35)19-33)17-21-9-5-11-23(15-21)28(29,30)31/h2-12,15-16,25,32H,13-14,17-19H2,1H3/t25-/m0/s1
InChIKeyFLTWTDHBVDAILW-VWLOTQADSA-N
MW495.55 g/mol
LogP5.23
Rot. Bonds7

About (6S)-4-[3-(methylamino)benzoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one

(6S)-4-[3-(methylamino)benzoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (PubChem CID 122600862) has the molecular formula C28H28F3N3O2 and a molecular weight of 495.55 g/mol. Its IUPAC name is (6S)-4-[3-(methylamino)benzoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-4-[3-(methylamino)benzoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
PubChem CID122600862
Molecular FormulaC28H28F3N3O2
Molecular Weight495.55 g/mol
Exact Mass495.21
IUPAC Name(6S)-4-[3-(methylamino)benzoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESCNc1cccc(C(=O)N2CC(=O)N(Cc3cccc(C(F)(F)F)c3)[C@@H](CCc3ccccc3)C2)c1
InChIInChI=1S/C28H28F3N3O2/c1-32-24-12-6-10-22(16-24)27(36)33-18-25(14-13-20-7-3-2-4-8-20)34(26(35)19-33)17-21-9-5-11-23(15-21)28(29,30)31/h2-12,15-16,25,32H,13-14,17-19H2,1H3/t25-/m0/s1
InChIKeyFLTWTDHBVDAILW-VWLOTQADSA-N
XLogP5.23
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Dpc-168
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Azd-2327
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(2S)-N-[2-(5-fluoro-2,3-dihydro-1H-indol-1-yl)ethyl]-4-methyl-2-[(3-methylphenyl)formamido]pentanamide
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2-[4-(4-fluorophenyl)piperazin-1-yl]-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-14-yl}acetamide
CID 11202184
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)-3-N-[(2S)-1-{[(1S)-1-[(2-methylpropyl)carbamoyl]butyl]amino}-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
CID 11262463
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)-3-N-[(2S)-1-({[(2-methylpropyl)carbamoyl]methyl}amino)-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
CID 11273691
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)-3-N-[(2S)-1-{[(1S)-1-[(2-methylpropyl)carbamoyl]propyl]amino}-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
CID 11273865
1-N-[(2S)-1-{[(1S)-1-(ethylcarbamoyl)ethyl]amino}-3-phenylpropan-2-yl]-3-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)benzene-1,3-dicarboxamide
CID 11399412
1-N-[(2S)-1-{[(1S)-1-(cyclopropylcarbamoyl)ethyl]amino}-3-phenylpropan-2-yl]-3-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)benzene-1,3-dicarboxamide
CID 11479212
1-N-[(2S)-1-{[(1S)-1-(benzylcarbamoyl)ethyl]amino}-3-phenylpropan-2-yl]-3-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)benzene-1,3-dicarboxamide
CID 11787283
N-[4-(4-Phenyl-piperazin-1-yl)-butyl]-benzamide
CID 14162480

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[3-(methylamino)benzoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of (6S)-4-[3-(methylamino)benzoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (CID 122600862) is (6S)-4-[3-(methylamino)benzoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for (6S)-4-[3-(methylamino)benzoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for (6S)-4-[3-(methylamino)benzoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is CNc1cccc(C(=O)N2CC(=O)N(Cc3cccc(C(F)(F)F)c3)[C@@H](CCc3ccccc3)C2)c1.
What is the InChIKey of (6S)-4-[3-(methylamino)benzoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The InChIKey is FLTWTDHBVDAILW-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28F3N3O2/c1-32-24-12-6-10-22(16-24)27(36)33-18-25(14-13-20-7-3-2-4-8-20)34(26(35)19-33)17-21-9-5-11-23(15-21)28(29,30)31/h2-12,15-16,25,32H,13-14,17-19H2,1H3/t25-/m0/s1.
What are the key properties of (6S)-4-[3-(methylamino)benzoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
(6S)-4-[3-(methylamino)benzoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one has a molecular weight of 495.55 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[3-(methylamino)benzoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 122600862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).