1-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-[(4S)-spiro[4.5]decan-4-yl]urea

C18H27F3N4O — CID 164643371

IUPAC1-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-[(4S)-spiro[4.5]decan-4-yl]urea
SMILESCN(Cc1cn(C)nc1C(F)(F)F)C(=O)N[C@H]1CCCC12CCCCC2
InChIInChI=1S/C18H27F3N4O/c1-24(11-13-12-25(2)23-15(13)18(19,20)21)16(26)22-14-7-6-10-17(14)8-4-3-5-9-17/h12,14H,3-11H2,1-2H3,(H,22,26)/t14-/m0/s1
InChIKeyFPCJDABISJQBJO-AWEZNQCLSA-N
MW372.44 g/mol
LogP4.08
Rot. Bonds3

About 1-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-[(4S)-spiro[4.5]decan-4-yl]urea

1-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-[(4S)-spiro[4.5]decan-4-yl]urea (PubChem CID 164643371) has the molecular formula C18H27F3N4O and a molecular weight of 372.44 g/mol. Its IUPAC name is 1-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-[(4S)-spiro[4.5]decan-4-yl]urea.

Molecular Properties

Compound Name1-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-[(4S)-spiro[4.5]decan-4-yl]urea
PubChem CID164643371
Molecular FormulaC18H27F3N4O
Molecular Weight372.44 g/mol
Exact Mass372.21
IUPAC Name1-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-[(4S)-spiro[4.5]decan-4-yl]urea
SMILESCN(Cc1cn(C)nc1C(F)(F)F)C(=O)N[C@H]1CCCC12CCCCC2
InChIInChI=1S/C18H27F3N4O/c1-24(11-13-12-25(2)23-15(13)18(19,20)21)16(26)22-14-7-6-10-17(14)8-4-3-5-9-17/h12,14H,3-11H2,1-2H3,(H,22,26)/t14-/m0/s1
InChIKeyFPCJDABISJQBJO-AWEZNQCLSA-N
XLogP4.08
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-[(4S)-spiro[4.5]decan-4-yl]urea?
The IUPAC name of 1-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-[(4S)-spiro[4.5]decan-4-yl]urea (CID 164643371) is 1-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-[(4S)-spiro[4.5]decan-4-yl]urea.
What is the SMILES notation for 1-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-[(4S)-spiro[4.5]decan-4-yl]urea?
The canonical SMILES for 1-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-[(4S)-spiro[4.5]decan-4-yl]urea is CN(Cc1cn(C)nc1C(F)(F)F)C(=O)N[C@H]1CCCC12CCCCC2.
What is the InChIKey of 1-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-[(4S)-spiro[4.5]decan-4-yl]urea?
The InChIKey is FPCJDABISJQBJO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27F3N4O/c1-24(11-13-12-25(2)23-15(13)18(19,20)21)16(26)22-14-7-6-10-17(14)8-4-3-5-9-17/h12,14H,3-11H2,1-2H3,(H,22,26)/t14-/m0/s1.
What are the key properties of 1-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-[(4S)-spiro[4.5]decan-4-yl]urea?
1-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-[(4S)-spiro[4.5]decan-4-yl]urea has a molecular weight of 372.44 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-[(4S)-spiro[4.5]decan-4-yl]urea is sourced from PubChem (CID 164643371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).