(2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid

C19H24Cl2F3N3O4 — CID 44535846

IUPAC(2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CC(=O)N1CCNC[C@@H]1C(=O)NCc1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23Cl2N3O2.C2HF3O2/c1-11(2)7-16(23)22-6-5-20-10-15(22)17(24)21-9-12-3-4-13(18)14(19)8-12;3-2(4,5)1(6)7/h3-4,8,11,15,20H,5-7,9-10H2,1-2H3,(H,21,24);(H,6,7)/t15-;/m1./s1
InChIKeyPZXQSUZLBWIAIS-XFULWGLBSA-N
MW486.32 g/mol
LogP3.09
Rot. Bonds5

About (2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid

(2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44535846) has the molecular formula C19H24Cl2F3N3O4 and a molecular weight of 486.32 g/mol. Its IUPAC name is (2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44535846
Molecular FormulaC19H24Cl2F3N3O4
Molecular Weight486.32 g/mol
Exact Mass485.11
IUPAC Name(2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CC(=O)N1CCNC[C@@H]1C(=O)NCc1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23Cl2N3O2.C2HF3O2/c1-11(2)7-16(23)22-6-5-20-10-15(22)17(24)21-9-12-3-4-13(18)14(19)8-12;3-2(4,5)1(6)7/h3-4,8,11,15,20H,5-7,9-10H2,1-2H3,(H,21,24);(H,6,7)/t15-;/m1./s1
InChIKeyPZXQSUZLBWIAIS-XFULWGLBSA-N
XLogP3.09
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.32
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-chloro-N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid
CID 44525568
3-(3,4-dichlorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]prop-2-enamide;2,2,2-trifluoroacetic acid
CID 44526997
(E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide;2,2,2-trifluoroacetic acid
CID 44529355
(2R)-1-benzoyl-N-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44535842
3-chloro-N-[2-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid
CID 44536968
US9980929, Example 23
CID 122521894
US9980929, Example 30
CID 122521926
US10428108, Example 59
CID 122689577
N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]-3-methylbenzamide;2,2,2-trifluoroacetic acid
CID 44525566
N-benzyl-2-[(3,4-dichlorophenyl)methyl-methylamino]-3-ethylpentanamide
CID 53383999
2-[[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid
CID 71185818
1-Piperidineacetamide, N-(1-(3,4-dichlorophenyl)propyl)-
CID 3039077

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44535846) is (2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)CC(=O)N1CCNC[C@@H]1C(=O)NCc1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PZXQSUZLBWIAIS-XFULWGLBSA-N. The full InChI is InChI=1S/C17H23Cl2N3O2.C2HF3O2/c1-11(2)7-16(23)22-6-5-20-10-15(22)17(24)21-9-12-3-4-13(18)14(19)8-12;3-2(4,5)1(6)7/h3-4,8,11,15,20H,5-7,9-10H2,1-2H3,(H,21,24);(H,6,7)/t15-;/m1./s1.
What are the key properties of (2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 486.32 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).