1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea

C24H30F3N7O — CID 112834738

IUPAC1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea
SMILESCC(NC(=O)NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1nnc2ccccn12
InChIInChI=1S/C24H30F3N7O/c1-18(22-31-30-21-9-2-4-12-34(21)22)29-23(35)28-10-3-5-11-32-13-15-33(16-14-32)20-8-6-7-19(17-20)24(25,26)27/h2,4,6-9,12,17-18H,3,5,10-11,13-16H2,1H3,(H2,28,29,35)
InChIKeyYIPAEZFKMFAZGY-UHFFFAOYSA-N
MW489.55 g/mol
LogP3.71
Rot. Bonds8

About 1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea

1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea (PubChem CID 112834738) has the molecular formula C24H30F3N7O and a molecular weight of 489.55 g/mol. Its IUPAC name is 1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea.

Molecular Properties

Compound Name1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea
PubChem CID112834738
Molecular FormulaC24H30F3N7O
Molecular Weight489.55 g/mol
Exact Mass489.25
IUPAC Name1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea
SMILESCC(NC(=O)NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1nnc2ccccn12
InChIInChI=1S/C24H30F3N7O/c1-18(22-31-30-21-9-2-4-12-34(21)22)29-23(35)28-10-3-5-11-32-13-15-33(16-14-32)20-8-6-7-19(17-20)24(25,26)27/h2,4,6-9,12,17-18H,3,5,10-11,13-16H2,1H3,(H2,28,29,35)
InChIKeyYIPAEZFKMFAZGY-UHFFFAOYSA-N
XLogP3.71
TPSA77.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42954362
1-tert-butyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea
CID 112840319
2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 18199925
2-methyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine
CID 110930670
N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclopropanecarboxamide
CID 51114169
2,2,2-trifluoro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 62492143
1-(5-methyl-1,3-thiazol-2-yl)-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea
CID 112824707
1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea
CID 112824562
3,4-dimethyl-6-oxo-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-pyridazine-5-carboxamide
CID 112841508
1-propan-2-yl-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine
CID 111058937
methyl N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
CID 70526234
N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1H-pyrazole-5-carboxamide
CID 47055405

Frequently Asked Questions

What is the IUPAC name of 1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea?
The IUPAC name of 1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea (CID 112834738) is 1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea.
What is the SMILES notation for 1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea?
The canonical SMILES for 1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea is CC(NC(=O)NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1nnc2ccccn12.
What is the InChIKey of 1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea?
The InChIKey is YIPAEZFKMFAZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N7O/c1-18(22-31-30-21-9-2-4-12-34(21)22)29-23(35)28-10-3-5-11-32-13-15-33(16-14-32)20-8-6-7-19(17-20)24(25,26)27/h2,4,6-9,12,17-18H,3,5,10-11,13-16H2,1H3,(H2,28,29,35).
What are the key properties of 1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea?
1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea has a molecular weight of 489.55 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea is sourced from PubChem (CID 112834738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).