methyl 4-[[[(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate

C22H24ClF3N4O3 — CID 38069497

IUPACmethyl 4-[[[(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@@H](C)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C22H24ClF3N4O3/c1-14(20(31)28-12-15-3-5-16(6-4-15)21(32)33-2)29-7-9-30(10-8-29)19-18(23)11-17(13-27-19)22(24,25)26/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,28,31)/t14-/m1/s1
InChIKeyHOFVXZIBLUEZQN-CQSZACIVSA-N
MW484.91 g/mol
LogP3.37
Rot. Bonds6

About methyl 4-[[[(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate

methyl 4-[[[(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate (PubChem CID 38069497) has the molecular formula C22H24ClF3N4O3 and a molecular weight of 484.91 g/mol. Its IUPAC name is methyl 4-[[[(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate
PubChem CID38069497
Molecular FormulaC22H24ClF3N4O3
Molecular Weight484.91 g/mol
Exact Mass484.15
IUPAC Namemethyl 4-[[[(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@@H](C)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C22H24ClF3N4O3/c1-14(20(31)28-12-15-3-5-16(6-4-15)21(32)33-2)29-7-9-30(10-8-29)19-18(23)11-17(13-27-19)22(24,25)26/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,28,31)/t14-/m1/s1
InChIKeyHOFVXZIBLUEZQN-CQSZACIVSA-N
XLogP3.37
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.91
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate (CID 38069497) is methyl 4-[[[(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)[C@@H](C)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1.
What is the InChIKey of methyl 4-[[[(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate?
The InChIKey is HOFVXZIBLUEZQN-CQSZACIVSA-N. The full InChI is InChI=1S/C22H24ClF3N4O3/c1-14(20(31)28-12-15-3-5-16(6-4-15)21(32)33-2)29-7-9-30(10-8-29)19-18(23)11-17(13-27-19)22(24,25)26/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,28,31)/t14-/m1/s1.
What are the key properties of methyl 4-[[[(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate?
methyl 4-[[[(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate has a molecular weight of 484.91 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]methyl]benzoate is sourced from PubChem (CID 38069497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).