N-(2,6-difluorophenyl)-4-[2-methyl-5-[2-(piperidin-4-ylamino)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]piperidine-1-carboxamide

C30H34F5N7O2 — CID 90100286

About N-(2,6-difluorophenyl)-4-[2-methyl-5-[2-(piperidin-4-ylamino)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]piperidine-1-carboxamide

N-(2,6-difluorophenyl)-4-[2-methyl-5-[2-(piperidin-4-ylamino)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]piperidine-1-carboxamide (PubChem CID 90100286) has the molecular formula C30H34F5N7O2 and a molecular weight of 619.64 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-4-[2-methyl-5-[2-(piperidin-4-ylamino)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-difluorophenyl)-4-[2-methyl-5-[2-(piperidin-4-ylamino)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]piperidine-1-carboxamide
• PubChem CID: 90100286
• Molecular Formula: C30H34F5N7O2
• Molecular Weight: 619.64 g/mol
• Exact Mass: 619.27
• IUPAC Name: N-(2,6-difluorophenyl)-4-[2-methyl-5-[2-(piperidin-4-ylamino)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]piperidine-1-carboxamide
• SMILES: Cc1ncc(CC(NC2CCNCC2)Oc2cccc(C(F)(F)F)n2)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1
• InChI: InChI=1S/C30H34F5N7O2/c1-18-37-17-20(16-26(39-21-8-12-36-13-9-21)44-25-7-3-6-24(40-25)30(33,34)35)27(38-18)19-10-14-42(15-11-19)29(43)41-28-22(31)4-2-5-23(28)32/h2-7,17,19,21,26,36,39H,8-16H2,1H3,(H,41,43)
• InChIKey: PVPMLMOFLRHJBE-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 104.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.64
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-4-[2-methyl-5-[2-(piperidin-4-ylamino)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]piperidine-1-carboxamide?

The IUPAC name of N-(2,6-difluorophenyl)-4-[2-methyl-5-[2-(piperidin-4-ylamino)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]piperidine-1-carboxamide (CID 90100286) is N-(2,6-difluorophenyl)-4-[2-methyl-5-[2-(piperidin-4-ylamino)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]piperidine-1-carboxamide.

What is the SMILES notation for N-(2,6-difluorophenyl)-4-[2-methyl-5-[2-(piperidin-4-ylamino)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]piperidine-1-carboxamide?

The canonical SMILES for N-(2,6-difluorophenyl)-4-[2-methyl-5-[2-(piperidin-4-ylamino)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]piperidine-1-carboxamide is Cc1ncc(CC(NC2CCNCC2)Oc2cccc(C(F)(F)F)n2)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1.

What is the InChIKey of N-(2,6-difluorophenyl)-4-[2-methyl-5-[2-(piperidin-4-ylamino)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]piperidine-1-carboxamide?

The InChIKey is PVPMLMOFLRHJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F5N7O2/c1-18-37-17-20(16-26(39-21-8-12-36-13-9-21)44-25-7-3-6-24(40-25)30(33,34)35)27(38-18)19-10-14-42(15-11-19)29(43)41-28-22(31)4-2-5-23(28)32/h2-7,17,19,21,26,36,39H,8-16H2,1H3,(H,41,43).

What are the key properties of N-(2,6-difluorophenyl)-4-[2-methyl-5-[2-(piperidin-4-ylamino)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]piperidine-1-carboxamide?

N-(2,6-difluorophenyl)-4-[2-methyl-5-[2-(piperidin-4-ylamino)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]piperidine-1-carboxamide has a molecular weight of 619.64 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-difluorophenyl)-4-[2-methyl-5-[2-(piperidin-4-ylamino)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]piperidine-1-carboxamide is sourced from PubChem (CID 90100286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).