[(2S)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]butan-2-yl]carbamic acid

C24H27F4N5O5 — CID 68625139

About [(2S)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]butan-2-yl]carbamic acid

[(2S)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]butan-2-yl]carbamic acid (PubChem CID 68625139) has the molecular formula C24H27F4N5O5 and a molecular weight of 541.50 g/mol. Its IUPAC name is [(2S)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]butan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]butan-2-yl]carbamic acid
• PubChem CID: 68625139
• Molecular Formula: C24H27F4N5O5
• Molecular Weight: 541.50 g/mol
• Exact Mass: 541.19
• IUPAC Name: [(2S)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]butan-2-yl]carbamic acid
• SMILES: C[C@H]1CN(C[C@H](CC(O)N2CCc3c(nc(-c4ccc(F)cc4)nc3C(F)(F)F)C2)NC(=O)O)C(=O)CO1
• InChI: InChI=1S/C24H27F4N5O5/c1-13-9-33(20(35)12-38-13)10-16(29-23(36)37)8-19(34)32-7-6-17-18(11-32)30-22(31-21(17)24(26,27)28)14-2-4-15(25)5-3-14/h2-5,13,16,19,29,34H,6-12H2,1H3,(H,36,37)/t13-,16-,19?/m0/s1
• InChIKey: JSDOJBZQQFJREC-OHWIQJHBSA-N
• XLogP: 2.25
• TPSA: 128.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.50
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]butan-2-yl]carbamic acid?

The IUPAC name of [(2S)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]butan-2-yl]carbamic acid (CID 68625139) is [(2S)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]butan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]butan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]butan-2-yl]carbamic acid is C[C@H]1CN(C[C@H](CC(O)N2CCc3c(nc(-c4ccc(F)cc4)nc3C(F)(F)F)C2)NC(=O)O)C(=O)CO1.

What is the InChIKey of [(2S)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]butan-2-yl]carbamic acid?

The InChIKey is JSDOJBZQQFJREC-OHWIQJHBSA-N. The full InChI is InChI=1S/C24H27F4N5O5/c1-13-9-33(20(35)12-38-13)10-16(29-23(36)37)8-19(34)32-7-6-17-18(11-32)30-22(31-21(17)24(26,27)28)14-2-4-15(25)5-3-14/h2-5,13,16,19,29,34H,6-12H2,1H3,(H,36,37)/t13-,16-,19?/m0/s1.

What are the key properties of [(2S)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]butan-2-yl]carbamic acid?

[(2S)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]butan-2-yl]carbamic acid has a molecular weight of 541.50 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(2S)-2-methyl-5-oxomorpholin-4-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 68625139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).