(1S,2S,4S)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide

C15H20F3N3O — CID 98760974

IUPAC(1S,2S,4S)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCN(Cc1nccn1CC(F)(F)F)C(=O)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C15H20F3N3O/c1-20(14(22)12-7-10-2-3-11(12)6-10)8-13-19-4-5-21(13)9-15(16,17)18/h4-5,10-12H,2-3,6-9H2,1H3/t10-,11-,12-/m0/s1
InChIKeyOWCPIDVLJHJNPO-SRVKXCTJSA-N
MW315.34 g/mol
LogP2.84
Rot. Bonds4

About (1S,2S,4S)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,4S)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 98760974) has the molecular formula C15H20F3N3O and a molecular weight of 315.34 g/mol. Its IUPAC name is (1S,2S,4S)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4S)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID98760974
Molecular FormulaC15H20F3N3O
Molecular Weight315.34 g/mol
Exact Mass315.16
IUPAC Name(1S,2S,4S)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCN(Cc1nccn1CC(F)(F)F)C(=O)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C15H20F3N3O/c1-20(14(22)12-7-10-2-3-11(12)6-10)8-13-19-4-5-21(13)9-15(16,17)18/h4-5,10-12H,2-3,6-9H2,1H3/t10-,11-,12-/m0/s1
InChIKeyOWCPIDVLJHJNPO-SRVKXCTJSA-N
XLogP2.84
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,4S)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 98760974) is (1S,2S,4S)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,4S)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,4S)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide is CN(Cc1nccn1CC(F)(F)F)C(=O)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (1S,2S,4S)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is OWCPIDVLJHJNPO-SRVKXCTJSA-N. The full InChI is InChI=1S/C15H20F3N3O/c1-20(14(22)12-7-10-2-3-11(12)6-10)8-13-19-4-5-21(13)9-15(16,17)18/h4-5,10-12H,2-3,6-9H2,1H3/t10-,11-,12-/m0/s1.
What are the key properties of (1S,2S,4S)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,4S)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 315.34 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 98760974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).