(3S)-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methyl]-3-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide

C26H25F4N5O3 — CID 162245784

About (3S)-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methyl]-3-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide

(3S)-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methyl]-3-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide (PubChem CID 162245784) has the molecular formula C26H25F4N5O3 and a molecular weight of 531.51 g/mol. Its IUPAC name is (3S)-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methyl]-3-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methyl]-3-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide
• PubChem CID: 162245784
• Molecular Formula: C26H25F4N5O3
• Molecular Weight: 531.51 g/mol
• Exact Mass: 531.19
• IUPAC Name: (3S)-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methyl]-3-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide
• SMILES: Cc1ncc(C(=O)C[C@@]2(C(=O)NCc3ncc(Nc4ccc(F)cc4C(F)(F)F)cc3C)CCOC2)cn1
• InChI: InChI=1S/C26H25F4N5O3/c1-15-7-19(35-21-4-3-18(27)8-20(21)26(28,29)30)12-33-22(15)13-34-24(37)25(5-6-38-14-25)9-23(36)17-10-31-16(2)32-11-17/h3-4,7-8,10-12,35H,5-6,9,13-14H2,1-2H3,(H,34,37)/t25-/m0/s1
• InChIKey: ZXHSPMJGXFONPH-VWLOTQADSA-N
• XLogP: 4.69
• TPSA: 106.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.51
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methyl]-3-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide?

The IUPAC name of (3S)-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methyl]-3-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide (CID 162245784) is (3S)-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methyl]-3-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide.

What is the SMILES notation for (3S)-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methyl]-3-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide?

The canonical SMILES for (3S)-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methyl]-3-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide is Cc1ncc(C(=O)C[C@@]2(C(=O)NCc3ncc(Nc4ccc(F)cc4C(F)(F)F)cc3C)CCOC2)cn1.

What is the InChIKey of (3S)-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methyl]-3-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide?

The InChIKey is ZXHSPMJGXFONPH-VWLOTQADSA-N. The full InChI is InChI=1S/C26H25F4N5O3/c1-15-7-19(35-21-4-3-18(27)8-20(21)26(28,29)30)12-33-22(15)13-34-24(37)25(5-6-38-14-25)9-23(36)17-10-31-16(2)32-11-17/h3-4,7-8,10-12,35H,5-6,9,13-14H2,1-2H3,(H,34,37)/t25-/m0/s1.

What are the key properties of (3S)-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methyl]-3-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide?

(3S)-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methyl]-3-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide has a molecular weight of 531.51 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-3-methyl-2-pyridinyl]methyl]-3-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide is sourced from PubChem (CID 162245784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).