(3S)-N-[[3-chloro-5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-(2-oxo-2-pyrimidin-5-ylethyl)oxolane-3-carboxamide

C24H20Cl2F3N5O3 — CID 159670063

About (3S)-N-[[3-chloro-5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-(2-oxo-2-pyrimidin-5-ylethyl)oxolane-3-carboxamide

(3S)-N-[[3-chloro-5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-(2-oxo-2-pyrimidin-5-ylethyl)oxolane-3-carboxamide (PubChem CID 159670063) has the molecular formula C24H20Cl2F3N5O3 and a molecular weight of 554.36 g/mol. Its IUPAC name is (3S)-N-[[3-chloro-5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-(2-oxo-2-pyrimidin-5-ylethyl)oxolane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[[3-chloro-5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-(2-oxo-2-pyrimidin-5-ylethyl)oxolane-3-carboxamide
• PubChem CID: 159670063
• Molecular Formula: C24H20Cl2F3N5O3
• Molecular Weight: 554.36 g/mol
• Exact Mass: 553.09
• IUPAC Name: (3S)-N-[[3-chloro-5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-(2-oxo-2-pyrimidin-5-ylethyl)oxolane-3-carboxamide
• SMILES: O=C(C[C@@]1(C(=O)NCc2ncc(Nc3ccc(Cl)cc3C(F)(F)F)cc2Cl)CCOC1)c1cncnc1
• InChI: InChI=1S/C24H20Cl2F3N5O3/c25-15-1-2-19(17(5-15)24(27,28)29)34-16-6-18(26)20(32-10-16)11-33-22(36)23(3-4-37-12-23)7-21(35)14-8-30-13-31-9-14/h1-2,5-6,8-10,13,34H,3-4,7,11-12H2,(H,33,36)/t23-/m0/s1
• InChIKey: MTWRQQABGSHOMH-QHCPKHFHSA-N
• XLogP: 5.24
• TPSA: 106.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.36
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[3-chloro-5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-(2-oxo-2-pyrimidin-5-ylethyl)oxolane-3-carboxamide?

The IUPAC name of (3S)-N-[[3-chloro-5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-(2-oxo-2-pyrimidin-5-ylethyl)oxolane-3-carboxamide (CID 159670063) is (3S)-N-[[3-chloro-5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-(2-oxo-2-pyrimidin-5-ylethyl)oxolane-3-carboxamide.

What is the SMILES notation for (3S)-N-[[3-chloro-5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-(2-oxo-2-pyrimidin-5-ylethyl)oxolane-3-carboxamide?

The canonical SMILES for (3S)-N-[[3-chloro-5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-(2-oxo-2-pyrimidin-5-ylethyl)oxolane-3-carboxamide is O=C(C[C@@]1(C(=O)NCc2ncc(Nc3ccc(Cl)cc3C(F)(F)F)cc2Cl)CCOC1)c1cncnc1.

What is the InChIKey of (3S)-N-[[3-chloro-5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-(2-oxo-2-pyrimidin-5-ylethyl)oxolane-3-carboxamide?

The InChIKey is MTWRQQABGSHOMH-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H20Cl2F3N5O3/c25-15-1-2-19(17(5-15)24(27,28)29)34-16-6-18(26)20(32-10-16)11-33-22(36)23(3-4-37-12-23)7-21(35)14-8-30-13-31-9-14/h1-2,5-6,8-10,13,34H,3-4,7,11-12H2,(H,33,36)/t23-/m0/s1.

What are the key properties of (3S)-N-[[3-chloro-5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-(2-oxo-2-pyrimidin-5-ylethyl)oxolane-3-carboxamide?

(3S)-N-[[3-chloro-5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-(2-oxo-2-pyrimidin-5-ylethyl)oxolane-3-carboxamide has a molecular weight of 554.36 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[[3-chloro-5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-(2-oxo-2-pyrimidin-5-ylethyl)oxolane-3-carboxamide is sourced from PubChem (CID 159670063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).