(5R)-N-(2,4-dichlorophenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

C21H14Cl2F3N5O3 — CID 136876649

About (5R)-N-(2,4-dichlorophenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

(5R)-N-(2,4-dichlorophenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136876649) has the molecular formula C21H14Cl2F3N5O3 and a molecular weight of 512.28 g/mol. Its IUPAC name is (5R)-N-(2,4-dichlorophenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: (5R)-N-(2,4-dichlorophenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
• PubChem CID: 136876649
• Molecular Formula: C21H14Cl2F3N5O3
• Molecular Weight: 512.28 g/mol
• Exact Mass: 511.04
• IUPAC Name: (5R)-N-(2,4-dichlorophenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
• SMILES: O=C1C[C@@H](C(=O)Nc2ccc(Cl)cc2Cl)c2c(nc(Nc3cccc(C(F)(F)F)c3)[nH]c2=O)N1
• InChI: InChI=1S/C21H14Cl2F3N5O3/c22-10-4-5-14(13(23)7-10)28-18(33)12-8-15(32)29-17-16(12)19(34)31-20(30-17)27-11-3-1-2-9(6-11)21(24,25)26/h1-7,12H,8H2,(H,28,33)(H3,27,29,30,31,32,34)/t12-/m1/s1
• InChIKey: DSDAZFWSTOOQNP-GFCCVEGCSA-N
• XLogP: 4.90
• TPSA: 115.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.28
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R)-N-(2,4-dichlorophenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?

The IUPAC name of (5R)-N-(2,4-dichlorophenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136876649) is (5R)-N-(2,4-dichlorophenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

What is the SMILES notation for (5R)-N-(2,4-dichlorophenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?

The canonical SMILES for (5R)-N-(2,4-dichlorophenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is O=C1C[C@@H](C(=O)Nc2ccc(Cl)cc2Cl)c2c(nc(Nc3cccc(C(F)(F)F)c3)[nH]c2=O)N1.

What is the InChIKey of (5R)-N-(2,4-dichlorophenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?

The InChIKey is DSDAZFWSTOOQNP-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H14Cl2F3N5O3/c22-10-4-5-14(13(23)7-10)28-18(33)12-8-15(32)29-17-16(12)19(34)31-20(30-17)27-11-3-1-2-9(6-11)21(24,25)26/h1-7,12H,8H2,(H,28,33)(H3,27,29,30,31,32,34)/t12-/m1/s1.

What are the key properties of (5R)-N-(2,4-dichlorophenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?

(5R)-N-(2,4-dichlorophenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 512.28 g/mol, XLogP of 4.90, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-N-(2,4-dichlorophenyl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136876649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).