2-[(1-ethoxycarbonylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid

C22H29F3N4O5 — CID 86659262

IUPAC2-[(1-ethoxycarbonylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
SMILESCCOC(=O)N1CCC(N(C(=O)C(F)(F)F)c2cc(N3CCN(C)CC3)ccc2C(=O)O)CC1
InChIInChI=1S/C22H29F3N4O5/c1-3-34-21(33)28-8-6-15(7-9-28)29(20(32)22(23,24)25)18-14-16(4-5-17(18)19(30)31)27-12-10-26(2)11-13-27/h4-5,14-15H,3,6-13H2,1-2H3,(H,30,31)
InChIKeyDWNFXDNQFGJMPK-UHFFFAOYSA-N
MW486.49 g/mol
LogP2.65
Rot. Bonds5

About 2-[(1-ethoxycarbonylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid

2-[(1-ethoxycarbonylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid (PubChem CID 86659262) has the molecular formula C22H29F3N4O5 and a molecular weight of 486.49 g/mol. Its IUPAC name is 2-[(1-ethoxycarbonylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-[(1-ethoxycarbonylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
PubChem CID86659262
Molecular FormulaC22H29F3N4O5
Molecular Weight486.49 g/mol
Exact Mass486.21
IUPAC Name2-[(1-ethoxycarbonylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
SMILESCCOC(=O)N1CCC(N(C(=O)C(F)(F)F)c2cc(N3CCN(C)CC3)ccc2C(=O)O)CC1
InChIInChI=1S/C22H29F3N4O5/c1-3-34-21(33)28-8-6-15(7-9-28)29(20(32)22(23,24)25)18-14-16(4-5-17(18)19(30)31)27-12-10-26(2)11-13-27/h4-5,14-15H,3,6-13H2,1-2H3,(H,30,31)
InChIKeyDWNFXDNQFGJMPK-UHFFFAOYSA-N
XLogP2.65
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethoxycarbonylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid?
The IUPAC name of 2-[(1-ethoxycarbonylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid (CID 86659262) is 2-[(1-ethoxycarbonylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 2-[(1-ethoxycarbonylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 2-[(1-ethoxycarbonylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid is CCOC(=O)N1CCC(N(C(=O)C(F)(F)F)c2cc(N3CCN(C)CC3)ccc2C(=O)O)CC1.
What is the InChIKey of 2-[(1-ethoxycarbonylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid?
The InChIKey is DWNFXDNQFGJMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O5/c1-3-34-21(33)28-8-6-15(7-9-28)29(20(32)22(23,24)25)18-14-16(4-5-17(18)19(30)31)27-12-10-26(2)11-13-27/h4-5,14-15H,3,6-13H2,1-2H3,(H,30,31).
What are the key properties of 2-[(1-ethoxycarbonylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid?
2-[(1-ethoxycarbonylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid has a molecular weight of 486.49 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethoxycarbonylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 86659262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).