N-[[2-[2-[3-[(2R)-2-benzylpiperazin-1-yl]-3-oxopropyl]-4-methylphenoxy]-5-(trifluoromethyl)phenyl]methyl]acetamide

C31H34F3N3O3 — CID 24986118

IUPACN-[[2-[2-[3-[(2R)-2-benzylpiperazin-1-yl]-3-oxopropyl]-4-methylphenoxy]-5-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC(=O)NCc1cc(C(F)(F)F)ccc1Oc1ccc(C)cc1CCC(=O)N1CCNC[C@H]1Cc1ccccc1
InChIInChI=1S/C31H34F3N3O3/c1-21-8-11-28(40-29-12-10-26(31(32,33)34)18-25(29)19-36-22(2)38)24(16-21)9-13-30(39)37-15-14-35-20-27(37)17-23-6-4-3-5-7-23/h3-8,10-12,16,18,27,35H,9,13-15,17,19-20H2,1-2H3,(H,36,38)/t27-/m1/s1
InChIKeyXKZDDCKYDJLERX-HHHXNRCGSA-N
MW553.63 g/mol
LogP5.42
Rot. Bonds9

About N-[[2-[2-[3-[(2R)-2-benzylpiperazin-1-yl]-3-oxopropyl]-4-methylphenoxy]-5-(trifluoromethyl)phenyl]methyl]acetamide

N-[[2-[2-[3-[(2R)-2-benzylpiperazin-1-yl]-3-oxopropyl]-4-methylphenoxy]-5-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 24986118) has the molecular formula C31H34F3N3O3 and a molecular weight of 553.63 g/mol. Its IUPAC name is N-[[2-[2-[3-[(2R)-2-benzylpiperazin-1-yl]-3-oxopropyl]-4-methylphenoxy]-5-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[2-[2-[3-[(2R)-2-benzylpiperazin-1-yl]-3-oxopropyl]-4-methylphenoxy]-5-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID24986118
Molecular FormulaC31H34F3N3O3
Molecular Weight553.63 g/mol
Exact Mass553.26
IUPAC NameN-[[2-[2-[3-[(2R)-2-benzylpiperazin-1-yl]-3-oxopropyl]-4-methylphenoxy]-5-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC(=O)NCc1cc(C(F)(F)F)ccc1Oc1ccc(C)cc1CCC(=O)N1CCNC[C@H]1Cc1ccccc1
InChIInChI=1S/C31H34F3N3O3/c1-21-8-11-28(40-29-12-10-26(31(32,33)34)18-25(29)19-36-22(2)38)24(16-21)9-13-30(39)37-15-14-35-20-27(37)17-23-6-4-3-5-7-23/h3-8,10-12,16,18,27,35H,9,13-15,17,19-20H2,1-2H3,(H,36,38)/t27-/m1/s1
InChIKeyXKZDDCKYDJLERX-HHHXNRCGSA-N
XLogP5.42
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-[3-[(2R)-2-benzylpiperazin-1-yl]-3-oxopropyl]-4-methylphenoxy]-5-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of N-[[2-[2-[3-[(2R)-2-benzylpiperazin-1-yl]-3-oxopropyl]-4-methylphenoxy]-5-(trifluoromethyl)phenyl]methyl]acetamide (CID 24986118) is N-[[2-[2-[3-[(2R)-2-benzylpiperazin-1-yl]-3-oxopropyl]-4-methylphenoxy]-5-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for N-[[2-[2-[3-[(2R)-2-benzylpiperazin-1-yl]-3-oxopropyl]-4-methylphenoxy]-5-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for N-[[2-[2-[3-[(2R)-2-benzylpiperazin-1-yl]-3-oxopropyl]-4-methylphenoxy]-5-(trifluoromethyl)phenyl]methyl]acetamide is CC(=O)NCc1cc(C(F)(F)F)ccc1Oc1ccc(C)cc1CCC(=O)N1CCNC[C@H]1Cc1ccccc1.
What is the InChIKey of N-[[2-[2-[3-[(2R)-2-benzylpiperazin-1-yl]-3-oxopropyl]-4-methylphenoxy]-5-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is XKZDDCKYDJLERX-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H34F3N3O3/c1-21-8-11-28(40-29-12-10-26(31(32,33)34)18-25(29)19-36-22(2)38)24(16-21)9-13-30(39)37-15-14-35-20-27(37)17-23-6-4-3-5-7-23/h3-8,10-12,16,18,27,35H,9,13-15,17,19-20H2,1-2H3,(H,36,38)/t27-/m1/s1.
What are the key properties of N-[[2-[2-[3-[(2R)-2-benzylpiperazin-1-yl]-3-oxopropyl]-4-methylphenoxy]-5-(trifluoromethyl)phenyl]methyl]acetamide?
N-[[2-[2-[3-[(2R)-2-benzylpiperazin-1-yl]-3-oxopropyl]-4-methylphenoxy]-5-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 553.63 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-[3-[(2R)-2-benzylpiperazin-1-yl]-3-oxopropyl]-4-methylphenoxy]-5-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 24986118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).