1-spiro[3.3]heptan-2-yl-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea

C18H20F3N5O — CID 166520229

IUPAC1-spiro[3.3]heptan-2-yl-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NC1CC2(CCC2)C1)NC(c1cccc(C(F)(F)F)c1)c1ncn[nH]1
InChIInChI=1S/C18H20F3N5O/c19-18(20,21)12-4-1-3-11(7-12)14(15-22-10-23-26-15)25-16(27)24-13-8-17(9-13)5-2-6-17/h1,3-4,7,10,13-14H,2,5-6,8-9H2,(H,22,23,26)(H2,24,25,27)
InChIKeyZKWACNZLQRFTRY-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.54
Rot. Bonds4

About 1-spiro[3.3]heptan-2-yl-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea

1-spiro[3.3]heptan-2-yl-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 166520229) has the molecular formula C18H20F3N5O and a molecular weight of 379.39 g/mol. Its IUPAC name is 1-spiro[3.3]heptan-2-yl-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-spiro[3.3]heptan-2-yl-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea
PubChem CID166520229
Molecular FormulaC18H20F3N5O
Molecular Weight379.39 g/mol
Exact Mass379.16
IUPAC Name1-spiro[3.3]heptan-2-yl-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NC1CC2(CCC2)C1)NC(c1cccc(C(F)(F)F)c1)c1ncn[nH]1
InChIInChI=1S/C18H20F3N5O/c19-18(20,21)12-4-1-3-11(7-12)14(15-22-10-23-26-15)25-16(27)24-13-8-17(9-13)5-2-6-17/h1,3-4,7,10,13-14H,2,5-6,8-9H2,(H,22,23,26)(H2,24,25,27)
InChIKeyZKWACNZLQRFTRY-UHFFFAOYSA-N
XLogP3.54
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-spiro[3.3]heptan-2-yl-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-spiro[3.3]heptan-2-yl-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea (CID 166520229) is 1-spiro[3.3]heptan-2-yl-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-spiro[3.3]heptan-2-yl-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-spiro[3.3]heptan-2-yl-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea is O=C(NC1CC2(CCC2)C1)NC(c1cccc(C(F)(F)F)c1)c1ncn[nH]1.
What is the InChIKey of 1-spiro[3.3]heptan-2-yl-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is ZKWACNZLQRFTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O/c19-18(20,21)12-4-1-3-11(7-12)14(15-22-10-23-26-15)25-16(27)24-13-8-17(9-13)5-2-6-17/h1,3-4,7,10,13-14H,2,5-6,8-9H2,(H,22,23,26)(H2,24,25,27).
What are the key properties of 1-spiro[3.3]heptan-2-yl-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea?
1-spiro[3.3]heptan-2-yl-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 379.39 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-spiro[3.3]heptan-2-yl-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 166520229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).