1-[1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2,4-triazol-3-yl]piperidin-3-ol;2,2,2-trifluoroacetic acid

C24H28F3N7O4 — CID 117077003

IUPAC1-[1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2,4-triazol-3-yl]piperidin-3-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC1CCCN(c2ncn(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)c3)n2)C1
InChIInChI=1S/C22H27N7O2.C2HF3O2/c30-20-2-1-9-28(15-20)22-24-16-29(26-22)19-7-8-23-21(14-19)25-17-3-5-18(6-4-17)27-10-12-31-13-11-27;3-2(4,5)1(6)7/h3-8,14,16,20,30H,1-2,9-13,15H2,(H,23,25);(H,6,7)
InChIKeyIIEBHWSPJCYWTA-UHFFFAOYSA-N
MW535.53 g/mol
LogP2.84
Rot. Bonds5

About 1-[1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2,4-triazol-3-yl]piperidin-3-ol;2,2,2-trifluoroacetic acid

1-[1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2,4-triazol-3-yl]piperidin-3-ol;2,2,2-trifluoroacetic acid (PubChem CID 117077003) has the molecular formula C24H28F3N7O4 and a molecular weight of 535.53 g/mol. Its IUPAC name is 1-[1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2,4-triazol-3-yl]piperidin-3-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2,4-triazol-3-yl]piperidin-3-ol;2,2,2-trifluoroacetic acid
PubChem CID117077003
Molecular FormulaC24H28F3N7O4
Molecular Weight535.53 g/mol
Exact Mass535.22
IUPAC Name1-[1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2,4-triazol-3-yl]piperidin-3-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC1CCCN(c2ncn(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)c3)n2)C1
InChIInChI=1S/C22H27N7O2.C2HF3O2/c30-20-2-1-9-28(15-20)22-24-16-29(26-22)19-7-8-23-21(14-19)25-17-3-5-18(6-4-17)27-10-12-31-13-11-27;3-2(4,5)1(6)7/h3-8,14,16,20,30H,1-2,9-13,15H2,(H,23,25);(H,6,7)
InChIKeyIIEBHWSPJCYWTA-UHFFFAOYSA-N
XLogP2.84
TPSA128.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.53
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2,4-triazol-3-yl]piperidin-3-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2,4-triazol-3-yl]piperidin-3-ol;2,2,2-trifluoroacetic acid (CID 117077003) is 1-[1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2,4-triazol-3-yl]piperidin-3-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2,4-triazol-3-yl]piperidin-3-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2,4-triazol-3-yl]piperidin-3-ol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC1CCCN(c2ncn(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)c3)n2)C1.
What is the InChIKey of 1-[1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2,4-triazol-3-yl]piperidin-3-ol;2,2,2-trifluoroacetic acid?
The InChIKey is IIEBHWSPJCYWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2.C2HF3O2/c30-20-2-1-9-28(15-20)22-24-16-29(26-22)19-7-8-23-21(14-19)25-17-3-5-18(6-4-17)27-10-12-31-13-11-27;3-2(4,5)1(6)7/h3-8,14,16,20,30H,1-2,9-13,15H2,(H,23,25);(H,6,7).
What are the key properties of 1-[1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2,4-triazol-3-yl]piperidin-3-ol;2,2,2-trifluoroacetic acid?
1-[1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2,4-triazol-3-yl]piperidin-3-ol;2,2,2-trifluoroacetic acid has a molecular weight of 535.53 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2,4-triazol-3-yl]piperidin-3-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117077003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).