(3R)-N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-3-carboxamide

C18H17BrF3N3O2 — CID 70845479

IUPAC(3R)-N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-3-carboxamide
SMILESO=C(NCc1ccc(Nc2ccc(Br)cc2C(F)(F)F)cn1)[C@@H]1CCOC1
InChIInChI=1S/C18H17BrF3N3O2/c19-12-1-4-16(15(7-12)18(20,21)22)25-14-3-2-13(23-9-14)8-24-17(26)11-5-6-27-10-11/h1-4,7,9,11,25H,5-6,8,10H2,(H,24,26)/t11-/m1/s1
InChIKeyKCIDKBHMOVUURK-LLVKDONJSA-N
MW444.25 g/mol
LogP4.26
Rot. Bonds5

About (3R)-N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-3-carboxamide

(3R)-N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-3-carboxamide (PubChem CID 70845479) has the molecular formula C18H17BrF3N3O2 and a molecular weight of 444.25 g/mol. Its IUPAC name is (3R)-N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-3-carboxamide
PubChem CID70845479
Molecular FormulaC18H17BrF3N3O2
Molecular Weight444.25 g/mol
Exact Mass443.05
IUPAC Name(3R)-N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-3-carboxamide
SMILESO=C(NCc1ccc(Nc2ccc(Br)cc2C(F)(F)F)cn1)[C@@H]1CCOC1
InChIInChI=1S/C18H17BrF3N3O2/c19-12-1-4-16(15(7-12)18(20,21)22)25-14-3-2-13(23-9-14)8-24-17(26)11-5-6-27-10-11/h1-4,7,9,11,25H,5-6,8,10H2,(H,24,26)/t11-/m1/s1
InChIKeyKCIDKBHMOVUURK-LLVKDONJSA-N
XLogP4.26
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.25
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-3-carboxamide?
The IUPAC name of (3R)-N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-3-carboxamide (CID 70845479) is (3R)-N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-3-carboxamide.
What is the SMILES notation for (3R)-N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-3-carboxamide?
The canonical SMILES for (3R)-N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-3-carboxamide is O=C(NCc1ccc(Nc2ccc(Br)cc2C(F)(F)F)cn1)[C@@H]1CCOC1.
What is the InChIKey of (3R)-N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-3-carboxamide?
The InChIKey is KCIDKBHMOVUURK-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17BrF3N3O2/c19-12-1-4-16(15(7-12)18(20,21)22)25-14-3-2-13(23-9-14)8-24-17(26)11-5-6-27-10-11/h1-4,7,9,11,25H,5-6,8,10H2,(H,24,26)/t11-/m1/s1.
What are the key properties of (3R)-N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-3-carboxamide?
(3R)-N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-3-carboxamide has a molecular weight of 444.25 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-3-carboxamide is sourced from PubChem (CID 70845479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).