tert-butyl N-[5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate

C25H30F2N4O4 — CID 164750684

About tert-butyl N-[5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate

tert-butyl N-[5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate (PubChem CID 164750684) has the molecular formula C25H30F2N4O4 and a molecular weight of 488.54 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
• PubChem CID: 164750684
• Molecular Formula: C25H30F2N4O4
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.22
• IUPAC Name: tert-butyl N-[5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
• SMILES: Cc1cc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2c2ccc(F)c(F)c2)cnc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H30F2N4O4/c1-14-6-9-20(16-7-8-18(26)19(27)11-16)31(13-14)23(33)22(32)29-17-10-15(2)21(28-12-17)30-24(34)35-25(3,4)5/h7-8,10-12,14,20H,6,9,13H2,1-5H3,(H,29,32)(H,28,30,34)/t14-,20+/m1/s1
• InChIKey: KVCRSARVGBJMDJ-VLIAUNLRSA-N
• XLogP: 4.95
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate (CID 164750684) is tert-butyl N-[5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate is Cc1cc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2c2ccc(F)c(F)c2)cnc1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?

The InChIKey is KVCRSARVGBJMDJ-VLIAUNLRSA-N. The full InChI is InChI=1S/C25H30F2N4O4/c1-14-6-9-20(16-7-8-18(26)19(27)11-16)31(13-14)23(33)22(32)29-17-10-15(2)21(28-12-17)30-24(34)35-25(3,4)5/h7-8,10-12,14,20H,6,9,13H2,1-5H3,(H,29,32)(H,28,30,34)/t14-,20+/m1/s1.

What are the key properties of tert-butyl N-[5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?

tert-butyl N-[5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate has a molecular weight of 488.54 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[2-[(2S,5R)-2-(3,4-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate is sourced from PubChem (CID 164750684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).