2-[4-[1-[(4-pentoxyphenyl)methyl]-6-[(E)-2-piperidin-4-ylethenyl]indazol-3-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid

C35H45F3N4O5 — CID 67701433

IUPAC2-[4-[1-[(4-pentoxyphenyl)methyl]-6-[(E)-2-piperidin-4-ylethenyl]indazol-3-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCCCCCOc1ccc(Cn2nc(C3CCN(CC(=O)O)CC3)c3ccc(/C=C/C4CCNCC4)cc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H44N4O3.C2HF3O2/c1-2-3-4-21-40-29-10-7-27(8-11-29)23-37-31-22-26(6-5-25-13-17-34-18-14-25)9-12-30(31)33(35-37)28-15-19-36(20-16-28)24-32(38)39;3-2(4,5)1(6)7/h5-12,22,25,28,34H,2-4,13-21,23-24H2,1H3,(H,38,39);(H,6,7)/b6-5+;
InChIKeyNVJXHPHSUOQECW-IPZCTEOASA-N
MW658.76 g/mol
LogP6.56
Rot. Bonds12

About 2-[4-[1-[(4-pentoxyphenyl)methyl]-6-[(E)-2-piperidin-4-ylethenyl]indazol-3-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[4-[1-[(4-pentoxyphenyl)methyl]-6-[(E)-2-piperidin-4-ylethenyl]indazol-3-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 67701433) has the molecular formula C35H45F3N4O5 and a molecular weight of 658.76 g/mol. Its IUPAC name is 2-[4-[1-[(4-pentoxyphenyl)methyl]-6-[(E)-2-piperidin-4-ylethenyl]indazol-3-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[1-[(4-pentoxyphenyl)methyl]-6-[(E)-2-piperidin-4-ylethenyl]indazol-3-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID67701433
Molecular FormulaC35H45F3N4O5
Molecular Weight658.76 g/mol
Exact Mass658.33
IUPAC Name2-[4-[1-[(4-pentoxyphenyl)methyl]-6-[(E)-2-piperidin-4-ylethenyl]indazol-3-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCCCCCOc1ccc(Cn2nc(C3CCN(CC(=O)O)CC3)c3ccc(/C=C/C4CCNCC4)cc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H44N4O3.C2HF3O2/c1-2-3-4-21-40-29-10-7-27(8-11-29)23-37-31-22-26(6-5-25-13-17-34-18-14-25)9-12-30(31)33(35-37)28-15-19-36(20-16-28)24-32(38)39;3-2(4,5)1(6)7/h5-12,22,25,28,34H,2-4,13-21,23-24H2,1H3,(H,38,39);(H,6,7)/b6-5+;
InChIKeyNVJXHPHSUOQECW-IPZCTEOASA-N
XLogP6.56
TPSA116.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.76
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(4-pentoxyphenyl)methyl]-6-[(E)-2-piperidin-4-ylethenyl]indazol-3-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[1-[(4-pentoxyphenyl)methyl]-6-[(E)-2-piperidin-4-ylethenyl]indazol-3-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 67701433) is 2-[4-[1-[(4-pentoxyphenyl)methyl]-6-[(E)-2-piperidin-4-ylethenyl]indazol-3-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[1-[(4-pentoxyphenyl)methyl]-6-[(E)-2-piperidin-4-ylethenyl]indazol-3-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[1-[(4-pentoxyphenyl)methyl]-6-[(E)-2-piperidin-4-ylethenyl]indazol-3-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid is CCCCCOc1ccc(Cn2nc(C3CCN(CC(=O)O)CC3)c3ccc(/C=C/C4CCNCC4)cc32)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[1-[(4-pentoxyphenyl)methyl]-6-[(E)-2-piperidin-4-ylethenyl]indazol-3-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NVJXHPHSUOQECW-IPZCTEOASA-N. The full InChI is InChI=1S/C33H44N4O3.C2HF3O2/c1-2-3-4-21-40-29-10-7-27(8-11-29)23-37-31-22-26(6-5-25-13-17-34-18-14-25)9-12-30(31)33(35-37)28-15-19-36(20-16-28)24-32(38)39;3-2(4,5)1(6)7/h5-12,22,25,28,34H,2-4,13-21,23-24H2,1H3,(H,38,39);(H,6,7)/b6-5+;.
What are the key properties of 2-[4-[1-[(4-pentoxyphenyl)methyl]-6-[(E)-2-piperidin-4-ylethenyl]indazol-3-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[4-[1-[(4-pentoxyphenyl)methyl]-6-[(E)-2-piperidin-4-ylethenyl]indazol-3-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 658.76 g/mol, XLogP of 6.56, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(4-pentoxyphenyl)methyl]-6-[(E)-2-piperidin-4-ylethenyl]indazol-3-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67701433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).