8-(6-chloro-1H-indazol-4-yl)-3-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C16H15ClF3N5O2 — CID 121326858

IUPAC8-(6-chloro-1H-indazol-4-yl)-3-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCN(c3cc(Cl)cc4[nH]ncc34)CC2)C(=O)N1CC(F)(F)F
InChIInChI=1S/C16H15ClF3N5O2/c17-9-5-11-10(7-21-23-11)12(6-9)24-3-1-15(2-4-24)13(26)25(14(27)22-15)8-16(18,19)20/h5-7H,1-4,8H2,(H,21,23)(H,22,27)
InChIKeySCCRAWIDHGALMT-UHFFFAOYSA-N
MW401.78 g/mol
LogP2.67
Rot. Bonds2

About 8-(6-chloro-1H-indazol-4-yl)-3-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-(6-chloro-1H-indazol-4-yl)-3-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 121326858) has the molecular formula C16H15ClF3N5O2 and a molecular weight of 401.78 g/mol. Its IUPAC name is 8-(6-chloro-1H-indazol-4-yl)-3-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-(6-chloro-1H-indazol-4-yl)-3-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID121326858
Molecular FormulaC16H15ClF3N5O2
Molecular Weight401.78 g/mol
Exact Mass401.09
IUPAC Name8-(6-chloro-1H-indazol-4-yl)-3-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCN(c3cc(Cl)cc4[nH]ncc34)CC2)C(=O)N1CC(F)(F)F
InChIInChI=1S/C16H15ClF3N5O2/c17-9-5-11-10(7-21-23-11)12(6-9)24-3-1-15(2-4-24)13(26)25(14(27)22-15)8-16(18,19)20/h5-7H,1-4,8H2,(H,21,23)(H,22,27)
InChIKeySCCRAWIDHGALMT-UHFFFAOYSA-N
XLogP2.67
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.78
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(6-chloro-1H-indazol-4-yl)-3-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-(6-chloro-1H-indazol-4-yl)-3-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 121326858) is 8-(6-chloro-1H-indazol-4-yl)-3-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-(6-chloro-1H-indazol-4-yl)-3-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-(6-chloro-1H-indazol-4-yl)-3-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is O=C1NC2(CCN(c3cc(Cl)cc4[nH]ncc34)CC2)C(=O)N1CC(F)(F)F.
What is the InChIKey of 8-(6-chloro-1H-indazol-4-yl)-3-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is SCCRAWIDHGALMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N5O2/c17-9-5-11-10(7-21-23-11)12(6-9)24-3-1-15(2-4-24)13(26)25(14(27)22-15)8-16(18,19)20/h5-7H,1-4,8H2,(H,21,23)(H,22,27).
What are the key properties of 8-(6-chloro-1H-indazol-4-yl)-3-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-(6-chloro-1H-indazol-4-yl)-3-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 401.78 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-chloro-1H-indazol-4-yl)-3-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 121326858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).