(3R)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]piperidine-3-carboxamide

C24H33FN6O3 — CID 95086109

About (3R)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]piperidine-3-carboxamide

(3R)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]piperidine-3-carboxamide (PubChem CID 95086109) has the molecular formula C24H33FN6O3 and a molecular weight of 472.57 g/mol. Its IUPAC name is (3R)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]piperidine-3-carboxamide
• PubChem CID: 95086109
• Molecular Formula: C24H33FN6O3
• Molecular Weight: 472.57 g/mol
• Exact Mass: 472.26
• IUPAC Name: (3R)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]piperidine-3-carboxamide
• SMILES: Cn1c(N2CCC[C@@H](C(=O)NCCN3CCN(c4ccccc4F)CC3)C2)cc(=O)n(C)c1=O
• InChI: InChI=1S/C24H33FN6O3/c1-27-21(16-22(32)28(2)24(27)34)31-10-5-6-18(17-31)23(33)26-9-11-29-12-14-30(15-13-29)20-8-4-3-7-19(20)25/h3-4,7-8,16,18H,5-6,9-15,17H2,1-2H3,(H,26,33)/t18-/m1/s1
• InChIKey: BJUOQQVQJFUKKP-GOSISDBHSA-N
• XLogP: 0.38
• TPSA: 82.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]piperidine-3-carboxamide?

The IUPAC name of (3R)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]piperidine-3-carboxamide (CID 95086109) is (3R)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]piperidine-3-carboxamide is Cn1c(N2CCC[C@@H](C(=O)NCCN3CCN(c4ccccc4F)CC3)C2)cc(=O)n(C)c1=O.

What is the InChIKey of (3R)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]piperidine-3-carboxamide?

The InChIKey is BJUOQQVQJFUKKP-GOSISDBHSA-N. The full InChI is InChI=1S/C24H33FN6O3/c1-27-21(16-22(32)28(2)24(27)34)31-10-5-6-18(17-31)23(33)26-9-11-29-12-14-30(15-13-29)20-8-4-3-7-19(20)25/h3-4,7-8,16,18H,5-6,9-15,17H2,1-2H3,(H,26,33)/t18-/m1/s1.

What are the key properties of (3R)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]piperidine-3-carboxamide?

(3R)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]piperidine-3-carboxamide has a molecular weight of 472.57 g/mol, XLogP of 0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 95086109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).