[1-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid

C16H19F4N7O3 — CID 154887494

IUPAC[1-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
SMILESNC(=O)NCc1cn(C2CCN(c3ncccc3F)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18FN7O.C2HF3O2/c15-12-2-1-5-17-13(12)21-6-3-11(4-7-21)22-9-10(19-20-22)8-18-14(16)23;3-2(4,5)1(6)7/h1-2,5,9,11H,3-4,6-8H2,(H3,16,18,23);(H,6,7)
InChIKeyIIGSCMXCYAFENP-UHFFFAOYSA-N
MW433.37 g/mol
LogP1.46
Rot. Bonds4

About [1-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid

[1-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid (PubChem CID 154887494) has the molecular formula C16H19F4N7O3 and a molecular weight of 433.37 g/mol. Its IUPAC name is [1-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
PubChem CID154887494
Molecular FormulaC16H19F4N7O3
Molecular Weight433.37 g/mol
Exact Mass433.15
IUPAC Name[1-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
SMILESNC(=O)NCc1cn(C2CCN(c3ncccc3F)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18FN7O.C2HF3O2/c15-12-2-1-5-17-13(12)21-6-3-11(4-7-21)22-9-10(19-20-22)8-18-14(16)23;3-2(4,5)1(6)7/h1-2,5,9,11H,3-4,6-8H2,(H3,16,18,23);(H,6,7)
InChIKeyIIGSCMXCYAFENP-UHFFFAOYSA-N
XLogP1.46
TPSA139.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [1-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[1-[1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-4-yl]triazol-4-yl]methylurea
CID 45245897
2-[4-[4-(piperazin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154885284
[1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]triazol-4-yl]methylurea
CID 29254255
1-(azetidin-3-yl)-4-[(2-fluorophenoxy)methyl]triazole;2,2,2-trifluoroacetic acid
CID 167887297
[1-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
CID 154888381
3-chloro-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyridazine;bis(2,2,2-trifluoroacetic acid)
CID 154888534
(3S)-1-[[1-[1-(2-methylquinolin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 154891063
4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154891868
2-amino-N-[[1-(oxan-4-yl)triazol-4-yl]methyl]acetamide
CID 114778318
[1-[1-[(4-cyclopentyloxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 154888429
3-[4-(aminomethyl)triazol-1-yl]-N-(2-methyl-5-pyridin-3-ylphenyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 166364309
(3S,4S)-1-(3-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120923487

Frequently Asked Questions

What is the IUPAC name of [1-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid (CID 154887494) is [1-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid is NC(=O)NCc1cn(C2CCN(c3ncccc3F)CC2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid?
The InChIKey is IIGSCMXCYAFENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN7O.C2HF3O2/c15-12-2-1-5-17-13(12)21-6-3-11(4-7-21)22-9-10(19-20-22)8-18-14(16)23;3-2(4,5)1(6)7/h1-2,5,9,11H,3-4,6-8H2,(H3,16,18,23);(H,6,7).
What are the key properties of [1-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid?
[1-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid has a molecular weight of 433.37 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154887494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).