methyl 4-[[(2R)-4-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperazin-2-yl]methyl]-2-hydroxybenzoate

C29H26F6N2O4 — CID 57287160

IUPACmethyl 4-[[(2R)-4-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperazin-2-yl]methyl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(C[C@@H]2CN(Cc3ccccc3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1O
InChIInChI=1S/C29H26F6N2O4/c1-41-27(40)24-8-7-19(12-25(24)38)11-23-17-36(16-18-5-3-2-4-6-18)9-10-37(23)26(39)20-13-21(28(30,31)32)15-22(14-20)29(33,34)35/h2-8,12-15,23,38H,9-11,16-17H2,1H3/t23-/m1/s1
InChIKeyYSYZEBFQVFLGPJ-HSZRJFAPSA-N
MW580.53 g/mol
LogP5.79
Rot. Bonds6

About methyl 4-[[(2R)-4-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperazin-2-yl]methyl]-2-hydroxybenzoate

methyl 4-[[(2R)-4-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperazin-2-yl]methyl]-2-hydroxybenzoate (PubChem CID 57287160) has the molecular formula C29H26F6N2O4 and a molecular weight of 580.53 g/mol. Its IUPAC name is methyl 4-[[(2R)-4-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperazin-2-yl]methyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[(2R)-4-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperazin-2-yl]methyl]-2-hydroxybenzoate
PubChem CID57287160
Molecular FormulaC29H26F6N2O4
Molecular Weight580.53 g/mol
Exact Mass580.18
IUPAC Namemethyl 4-[[(2R)-4-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperazin-2-yl]methyl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(C[C@@H]2CN(Cc3ccccc3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1O
InChIInChI=1S/C29H26F6N2O4/c1-41-27(40)24-8-7-19(12-25(24)38)11-23-17-36(16-18-5-3-2-4-6-18)9-10-37(23)26(39)20-13-21(28(30,31)32)15-22(14-20)29(33,34)35/h2-8,12-15,23,38H,9-11,16-17H2,1H3/t23-/m1/s1
InChIKeyYSYZEBFQVFLGPJ-HSZRJFAPSA-N
XLogP5.79
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.53
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-4-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperazin-2-yl]methyl]-2-hydroxybenzoate?
The IUPAC name of methyl 4-[[(2R)-4-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperazin-2-yl]methyl]-2-hydroxybenzoate (CID 57287160) is methyl 4-[[(2R)-4-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperazin-2-yl]methyl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-[[(2R)-4-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperazin-2-yl]methyl]-2-hydroxybenzoate?
The canonical SMILES for methyl 4-[[(2R)-4-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperazin-2-yl]methyl]-2-hydroxybenzoate is COC(=O)c1ccc(C[C@@H]2CN(Cc3ccccc3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1O.
What is the InChIKey of methyl 4-[[(2R)-4-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperazin-2-yl]methyl]-2-hydroxybenzoate?
The InChIKey is YSYZEBFQVFLGPJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H26F6N2O4/c1-41-27(40)24-8-7-19(12-25(24)38)11-23-17-36(16-18-5-3-2-4-6-18)9-10-37(23)26(39)20-13-21(28(30,31)32)15-22(14-20)29(33,34)35/h2-8,12-15,23,38H,9-11,16-17H2,1H3/t23-/m1/s1.
What are the key properties of methyl 4-[[(2R)-4-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperazin-2-yl]methyl]-2-hydroxybenzoate?
methyl 4-[[(2R)-4-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperazin-2-yl]methyl]-2-hydroxybenzoate has a molecular weight of 580.53 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R)-4-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperazin-2-yl]methyl]-2-hydroxybenzoate is sourced from PubChem (CID 57287160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).