(3S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide

C12H17F3N4O2 — CID 164629415

IUPAC(3S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
SMILESCN(Cc1ncc[nH]1)C(=O)[C@@H]1COCCN1CC(F)(F)F
InChIInChI=1S/C12H17F3N4O2/c1-18(6-10-16-2-3-17-10)11(20)9-7-21-5-4-19(9)8-12(13,14)15/h2-3,9H,4-8H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyVLFHHFHVHMJUMU-VIFPVBQESA-N
MW306.29 g/mol
LogP0.63
Rot. Bonds4

About (3S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide

(3S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide (PubChem CID 164629415) has the molecular formula C12H17F3N4O2 and a molecular weight of 306.29 g/mol. Its IUPAC name is (3S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
PubChem CID164629415
Molecular FormulaC12H17F3N4O2
Molecular Weight306.29 g/mol
Exact Mass306.13
IUPAC Name(3S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
SMILESCN(Cc1ncc[nH]1)C(=O)[C@@H]1COCCN1CC(F)(F)F
InChIInChI=1S/C12H17F3N4O2/c1-18(6-10-16-2-3-17-10)11(20)9-7-21-5-4-19(9)8-12(13,14)15/h2-3,9H,4-8H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyVLFHHFHVHMJUMU-VIFPVBQESA-N
XLogP0.63
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide?
The IUPAC name of (3S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide (CID 164629415) is (3S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide.
What is the SMILES notation for (3S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide?
The canonical SMILES for (3S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide is CN(Cc1ncc[nH]1)C(=O)[C@@H]1COCCN1CC(F)(F)F.
What is the InChIKey of (3S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide?
The InChIKey is VLFHHFHVHMJUMU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17F3N4O2/c1-18(6-10-16-2-3-17-10)11(20)9-7-21-5-4-19(9)8-12(13,14)15/h2-3,9H,4-8H2,1H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (3S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide?
(3S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide has a molecular weight of 306.29 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide is sourced from PubChem (CID 164629415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).