(5S)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-N-[4-(trifluoromethoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

C21H22F3N5O4 — CID 136875493

About (5S)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-N-[4-(trifluoromethoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

(5S)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-N-[4-(trifluoromethoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136875493) has the molecular formula C21H22F3N5O4 and a molecular weight of 465.43 g/mol. Its IUPAC name is (5S)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-N-[4-(trifluoromethoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: (5S)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-N-[4-(trifluoromethoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
• PubChem CID: 136875493
• Molecular Formula: C21H22F3N5O4
• Molecular Weight: 465.43 g/mol
• Exact Mass: 465.16
• IUPAC Name: (5S)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-N-[4-(trifluoromethoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
• SMILES: C[C@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)CC(=O)N3)C1
• InChI: InChI=1S/C21H22F3N5O4/c1-11-3-2-8-29(10-11)20-27-17-16(19(32)28-20)14(9-15(30)26-17)18(31)25-12-4-6-13(7-5-12)33-21(22,23)24/h4-7,11,14H,2-3,8-10H2,1H3,(H,25,31)(H2,26,27,28,30,32)/t11-,14-/m0/s1
• InChIKey: IHEWOQODZMQRBP-FZMZJTMJSA-N
• XLogP: 2.97
• TPSA: 116.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.43
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-N-[4-(trifluoromethoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?

The IUPAC name of (5S)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-N-[4-(trifluoromethoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136875493) is (5S)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-N-[4-(trifluoromethoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

What is the SMILES notation for (5S)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-N-[4-(trifluoromethoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?

The canonical SMILES for (5S)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-N-[4-(trifluoromethoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is C[C@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)CC(=O)N3)C1.

What is the InChIKey of (5S)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-N-[4-(trifluoromethoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?

The InChIKey is IHEWOQODZMQRBP-FZMZJTMJSA-N. The full InChI is InChI=1S/C21H22F3N5O4/c1-11-3-2-8-29(10-11)20-27-17-16(19(32)28-20)14(9-15(30)26-17)18(31)25-12-4-6-13(7-5-12)33-21(22,23)24/h4-7,11,14H,2-3,8-10H2,1H3,(H,25,31)(H2,26,27,28,30,32)/t11-,14-/m0/s1.

What are the key properties of (5S)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-N-[4-(trifluoromethoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?

(5S)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-N-[4-(trifluoromethoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 465.43 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-N-[4-(trifluoromethoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136875493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).