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

C22H30ClF3N4O5 — CID 86659261

IUPAC2-[(1-ethoxycarbonylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;hydrochloride
SMILESCCOC(=O)N1CCC(N(C(=O)C(F)(F)F)c2cc(N3CCN(C)CC3)ccc2C(=O)O)CC1.Cl
InChIInChI=1S/C22H29F3N4O5.ClH/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);1H
InChIKeyCIHZGGWJWVCQFA-UHFFFAOYSA-N
MW522.95 g/mol
LogP3.07
Rot. Bonds5

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

2-[(1-ethoxycarbonylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;hydrochloride (PubChem CID 86659261) has the molecular formula C22H30ClF3N4O5 and a molecular weight of 522.95 g/mol. Its IUPAC name is 2-[(1-ethoxycarbonylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-[(1-ethoxycarbonylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;hydrochloride
PubChem CID86659261
Molecular FormulaC22H30ClF3N4O5
Molecular Weight522.95 g/mol
Exact Mass522.19
IUPAC Name2-[(1-ethoxycarbonylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;hydrochloride
SMILESCCOC(=O)N1CCC(N(C(=O)C(F)(F)F)c2cc(N3CCN(C)CC3)ccc2C(=O)O)CC1.Cl
InChIInChI=1S/C22H29F3N4O5.ClH/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);1H
InChIKeyCIHZGGWJWVCQFA-UHFFFAOYSA-N
XLogP3.07
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.95
LogP ≤ 53.07
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;hydrochloride?
The IUPAC name of 2-[(1-ethoxycarbonylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;hydrochloride (CID 86659261) is 2-[(1-ethoxycarbonylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;hydrochloride.
What is the SMILES notation for 2-[(1-ethoxycarbonylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;hydrochloride?
The canonical SMILES for 2-[(1-ethoxycarbonylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;hydrochloride is CCOC(=O)N1CCC(N(C(=O)C(F)(F)F)c2cc(N3CCN(C)CC3)ccc2C(=O)O)CC1.Cl.
What is the InChIKey of 2-[(1-ethoxycarbonylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;hydrochloride?
The InChIKey is CIHZGGWJWVCQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O5.ClH/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);1H.
What are the key properties of 2-[(1-ethoxycarbonylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;hydrochloride?
2-[(1-ethoxycarbonylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;hydrochloride has a molecular weight of 522.95 g/mol, XLogP of 3.07, 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;hydrochloride is sourced from PubChem (CID 86659261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).