2-[2,6-dihydroxy-4-[4-[(4-hydroxybenzoyl)amino]piperidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid

C29H25F3N2O12 — CID 67841799

IUPAC2-[2,6-dihydroxy-4-[4-[(4-hydroxybenzoyl)amino]piperidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCNCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H24N2O10.C2HF3O2/c30-15-6-4-13(5-7-15)25(35)29-17-8-9-28-12-21(17)39-27(38)14-10-19(32)23(20(33)11-14)24(34)22-16(26(36)37)2-1-3-18(22)31;3-2(4,5)1(6)7/h1-7,10-11,17,21,28,30-33H,8-9,12H2,(H,29,35)(H,36,37);(H,6,7)
InChIKeyLKQUBIAHTSRBRF-UHFFFAOYSA-N
MW650.52 g/mol
LogP2.39
Rot. Bonds7

About 2-[2,6-dihydroxy-4-[4-[(4-hydroxybenzoyl)amino]piperidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid

2-[2,6-dihydroxy-4-[4-[(4-hydroxybenzoyl)amino]piperidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67841799) has the molecular formula C29H25F3N2O12 and a molecular weight of 650.52 g/mol. Its IUPAC name is 2-[2,6-dihydroxy-4-[4-[(4-hydroxybenzoyl)amino]piperidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2,6-dihydroxy-4-[4-[(4-hydroxybenzoyl)amino]piperidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid
PubChem CID67841799
Molecular FormulaC29H25F3N2O12
Molecular Weight650.52 g/mol
Exact Mass650.14
IUPAC Name2-[2,6-dihydroxy-4-[4-[(4-hydroxybenzoyl)amino]piperidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCNCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H24N2O10.C2HF3O2/c30-15-6-4-13(5-7-15)25(35)29-17-8-9-28-12-21(17)39-27(38)14-10-19(32)23(20(33)11-14)24(34)22-16(26(36)37)2-1-3-18(22)31;3-2(4,5)1(6)7/h1-7,10-11,17,21,28,30-33H,8-9,12H2,(H,29,35)(H,36,37);(H,6,7)
InChIKeyLKQUBIAHTSRBRF-UHFFFAOYSA-N
XLogP2.39
TPSA240.02 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.52
LogP ≤ 52.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dihydroxy-4-[4-[(4-hydroxybenzoyl)amino]piperidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2,6-dihydroxy-4-[4-[(4-hydroxybenzoyl)amino]piperidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid (CID 67841799) is 2-[2,6-dihydroxy-4-[4-[(4-hydroxybenzoyl)amino]piperidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2,6-dihydroxy-4-[4-[(4-hydroxybenzoyl)amino]piperidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2,6-dihydroxy-4-[4-[(4-hydroxybenzoyl)amino]piperidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid is O=C(NC1CCNCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2,6-dihydroxy-4-[4-[(4-hydroxybenzoyl)amino]piperidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LKQUBIAHTSRBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O10.C2HF3O2/c30-15-6-4-13(5-7-15)25(35)29-17-8-9-28-12-21(17)39-27(38)14-10-19(32)23(20(33)11-14)24(34)22-16(26(36)37)2-1-3-18(22)31;3-2(4,5)1(6)7/h1-7,10-11,17,21,28,30-33H,8-9,12H2,(H,29,35)(H,36,37);(H,6,7).
What are the key properties of 2-[2,6-dihydroxy-4-[4-[(4-hydroxybenzoyl)amino]piperidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid?
2-[2,6-dihydroxy-4-[4-[(4-hydroxybenzoyl)amino]piperidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 650.52 g/mol, XLogP of 2.39, 7 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dihydroxy-4-[4-[(4-hydroxybenzoyl)amino]piperidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67841799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).