methyl 2-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]-4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazin-2-yl]acetate

C27H25F4N5O5 — CID 70875158

IUPACmethyl 2-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]-4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazin-2-yl]acetate
SMILESCOC(=O)CC1CN(C(=O)CNC(=O)c2cc(-c3ccccc3)n[nH]2)CCN1C(=O)c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C27H25F4N5O5/c1-41-24(38)12-18-15-35(9-10-36(18)26(40)19-11-17(28)7-8-20(19)27(29,30)31)23(37)14-32-25(39)22-13-21(33-34-22)16-5-3-2-4-6-16/h2-8,11,13,18H,9-10,12,14-15H2,1H3,(H,32,39)(H,33,34)
InChIKeyVJGKQZUVPNJSRN-UHFFFAOYSA-N
MW575.52 g/mol
LogP2.88
Rot. Bonds7

About methyl 2-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]-4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazin-2-yl]acetate

methyl 2-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]-4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazin-2-yl]acetate (PubChem CID 70875158) has the molecular formula C27H25F4N5O5 and a molecular weight of 575.52 g/mol. Its IUPAC name is methyl 2-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]-4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]-4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazin-2-yl]acetate
PubChem CID70875158
Molecular FormulaC27H25F4N5O5
Molecular Weight575.52 g/mol
Exact Mass575.18
IUPAC Namemethyl 2-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]-4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazin-2-yl]acetate
SMILESCOC(=O)CC1CN(C(=O)CNC(=O)c2cc(-c3ccccc3)n[nH]2)CCN1C(=O)c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C27H25F4N5O5/c1-41-24(38)12-18-15-35(9-10-36(18)26(40)19-11-17(28)7-8-20(19)27(29,30)31)23(37)14-32-25(39)22-13-21(33-34-22)16-5-3-2-4-6-16/h2-8,11,13,18H,9-10,12,14-15H2,1H3,(H,32,39)(H,33,34)
InChIKeyVJGKQZUVPNJSRN-UHFFFAOYSA-N
XLogP2.88
TPSA124.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.52
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]-4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazin-2-yl]acetate?
The IUPAC name of methyl 2-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]-4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazin-2-yl]acetate (CID 70875158) is methyl 2-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]-4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]-4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]-4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazin-2-yl]acetate is COC(=O)CC1CN(C(=O)CNC(=O)c2cc(-c3ccccc3)n[nH]2)CCN1C(=O)c1cc(F)ccc1C(F)(F)F.
What is the InChIKey of methyl 2-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]-4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazin-2-yl]acetate?
The InChIKey is VJGKQZUVPNJSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N5O5/c1-41-24(38)12-18-15-35(9-10-36(18)26(40)19-11-17(28)7-8-20(19)27(29,30)31)23(37)14-32-25(39)22-13-21(33-34-22)16-5-3-2-4-6-16/h2-8,11,13,18H,9-10,12,14-15H2,1H3,(H,32,39)(H,33,34).
What are the key properties of methyl 2-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]-4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazin-2-yl]acetate?
methyl 2-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]-4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazin-2-yl]acetate has a molecular weight of 575.52 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]-4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazin-2-yl]acetate is sourced from PubChem (CID 70875158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).