(2R,3S)-N-[5-(1H-imidazol-2-yl)-2-methylphenyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide

C16H16F3N3O3 — CID 167757137

IUPAC(2R,3S)-N-[5-(1H-imidazol-2-yl)-2-methylphenyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide
SMILESCc1ccc(-c2ncc[nH]2)cc1NC(=O)[C@@H]1OCCO[C@@H]1C(F)(F)F
InChIInChI=1S/C16H16F3N3O3/c1-9-2-3-10(14-20-4-5-21-14)8-11(9)22-15(23)12-13(16(17,18)19)25-7-6-24-12/h2-5,8,12-13H,6-7H2,1H3,(H,20,21)(H,22,23)/t12-,13+/m1/s1
InChIKeyYJTWLRPJMDSCIE-OLZOCXBDSA-N
MW355.32 g/mol
LogP2.67
Rot. Bonds3

About (2R,3S)-N-[5-(1H-imidazol-2-yl)-2-methylphenyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide

(2R,3S)-N-[5-(1H-imidazol-2-yl)-2-methylphenyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide (PubChem CID 167757137) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is (2R,3S)-N-[5-(1H-imidazol-2-yl)-2-methylphenyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S)-N-[5-(1H-imidazol-2-yl)-2-methylphenyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide
PubChem CID167757137
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Name(2R,3S)-N-[5-(1H-imidazol-2-yl)-2-methylphenyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide
SMILESCc1ccc(-c2ncc[nH]2)cc1NC(=O)[C@@H]1OCCO[C@@H]1C(F)(F)F
InChIInChI=1S/C16H16F3N3O3/c1-9-2-3-10(14-20-4-5-21-14)8-11(9)22-15(23)12-13(16(17,18)19)25-7-6-24-12/h2-5,8,12-13H,6-7H2,1H3,(H,20,21)(H,22,23)/t12-,13+/m1/s1
InChIKeyYJTWLRPJMDSCIE-OLZOCXBDSA-N
XLogP2.67
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[5-(1H-imidazol-2-yl)-2-methylphenyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide?
The IUPAC name of (2R,3S)-N-[5-(1H-imidazol-2-yl)-2-methylphenyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide (CID 167757137) is (2R,3S)-N-[5-(1H-imidazol-2-yl)-2-methylphenyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide.
What is the SMILES notation for (2R,3S)-N-[5-(1H-imidazol-2-yl)-2-methylphenyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide?
The canonical SMILES for (2R,3S)-N-[5-(1H-imidazol-2-yl)-2-methylphenyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide is Cc1ccc(-c2ncc[nH]2)cc1NC(=O)[C@@H]1OCCO[C@@H]1C(F)(F)F.
What is the InChIKey of (2R,3S)-N-[5-(1H-imidazol-2-yl)-2-methylphenyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide?
The InChIKey is YJTWLRPJMDSCIE-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c1-9-2-3-10(14-20-4-5-21-14)8-11(9)22-15(23)12-13(16(17,18)19)25-7-6-24-12/h2-5,8,12-13H,6-7H2,1H3,(H,20,21)(H,22,23)/t12-,13+/m1/s1.
What are the key properties of (2R,3S)-N-[5-(1H-imidazol-2-yl)-2-methylphenyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide?
(2R,3S)-N-[5-(1H-imidazol-2-yl)-2-methylphenyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide has a molecular weight of 355.32 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[5-(1H-imidazol-2-yl)-2-methylphenyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 167757137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).