[6-[4-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]piperazin-1-yl]-6-oxohexyl]azanium;2,2,2-trifluoroacetate

C37H49Cl2F3N6O6 — CID 160744889

IUPAC[6-[4-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]piperazin-1-yl]-6-oxohexyl]azanium;2,2,2-trifluoroacetate
SMILESCCNC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)N2CCN(C(=O)CCCCC[NH3+])CC2)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C35H48Cl2N6O4.C2HF3O2/c1-2-39-33(46)35(24-26-10-5-3-6-11-26)15-9-17-43(25-35)32(45)30(23-27-13-14-28(36)29(37)22-27)40-34(47)42-20-18-41(19-21-42)31(44)12-7-4-8-16-38;3-2(4,5)1(6)7/h3,5-6,10-11,13-14,22,30H,2,4,7-9,12,15-21,23-25,38H2,1H3,(H,39,46)(H,40,47);(H,6,7)/t30-,35+;/m1./s1
InChIKeyVAKALJFOBUVZLH-VDDUUCBHSA-N
MW801.73 g/mol
LogP2.85
Rot. Bonds13

About [6-[4-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]piperazin-1-yl]-6-oxohexyl]azanium;2,2,2-trifluoroacetate

[6-[4-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]piperazin-1-yl]-6-oxohexyl]azanium;2,2,2-trifluoroacetate (PubChem CID 160744889) has the molecular formula C37H49Cl2F3N6O6 and a molecular weight of 801.73 g/mol. Its IUPAC name is [6-[4-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]piperazin-1-yl]-6-oxohexyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[6-[4-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]piperazin-1-yl]-6-oxohexyl]azanium;2,2,2-trifluoroacetate
PubChem CID160744889
Molecular FormulaC37H49Cl2F3N6O6
Molecular Weight801.73 g/mol
Exact Mass800.30
IUPAC Name[6-[4-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]piperazin-1-yl]-6-oxohexyl]azanium;2,2,2-trifluoroacetate
SMILESCCNC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)N2CCN(C(=O)CCCCC[NH3+])CC2)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C35H48Cl2N6O4.C2HF3O2/c1-2-39-33(46)35(24-26-10-5-3-6-11-26)15-9-17-43(25-35)32(45)30(23-27-13-14-28(36)29(37)22-27)40-34(47)42-20-18-41(19-21-42)31(44)12-7-4-8-16-38;3-2(4,5)1(6)7/h3,5-6,10-11,13-14,22,30H,2,4,7-9,12,15-21,23-25,38H2,1H3,(H,39,46)(H,40,47);(H,6,7)/t30-,35+;/m1./s1
InChIKeyVAKALJFOBUVZLH-VDDUUCBHSA-N
XLogP2.85
TPSA169.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500801.73
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [6-[4-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]piperazin-1-yl]-6-oxohexyl]azanium;2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[4-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]piperazin-1-yl]-6-oxohexyl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [6-[4-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]piperazin-1-yl]-6-oxohexyl]azanium;2,2,2-trifluoroacetate (CID 160744889) is [6-[4-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]piperazin-1-yl]-6-oxohexyl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [6-[4-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]piperazin-1-yl]-6-oxohexyl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [6-[4-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]piperazin-1-yl]-6-oxohexyl]azanium;2,2,2-trifluoroacetate is CCNC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)N2CCN(C(=O)CCCCC[NH3+])CC2)C1.O=C([O-])C(F)(F)F.
What is the InChIKey of [6-[4-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]piperazin-1-yl]-6-oxohexyl]azanium;2,2,2-trifluoroacetate?
The InChIKey is VAKALJFOBUVZLH-VDDUUCBHSA-N. The full InChI is InChI=1S/C35H48Cl2N6O4.C2HF3O2/c1-2-39-33(46)35(24-26-10-5-3-6-11-26)15-9-17-43(25-35)32(45)30(23-27-13-14-28(36)29(37)22-27)40-34(47)42-20-18-41(19-21-42)31(44)12-7-4-8-16-38;3-2(4,5)1(6)7/h3,5-6,10-11,13-14,22,30H,2,4,7-9,12,15-21,23-25,38H2,1H3,(H,39,46)(H,40,47);(H,6,7)/t30-,35+;/m1./s1.
What are the key properties of [6-[4-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]piperazin-1-yl]-6-oxohexyl]azanium;2,2,2-trifluoroacetate?
[6-[4-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]piperazin-1-yl]-6-oxohexyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 801.73 g/mol, XLogP of 2.85, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]piperazin-1-yl]-6-oxohexyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 160744889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).