(1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-(piperidine-1-carbonyl)pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate

C27H32F2N4O4 — CID 70929270

IUPAC(1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-(piperidine-1-carbonyl)pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC(COc3c(F)cc(-c4cnc(C(=O)N5CCCCC5)nc4)cc3F)CC2)CC1
InChIInChI=1S/C27H32F2N4O4/c1-27(7-8-27)37-26(35)33-11-5-18(6-12-33)17-36-23-21(28)13-19(14-22(23)29)20-15-30-24(31-16-20)25(34)32-9-3-2-4-10-32/h13-16,18H,2-12,17H2,1H3
InChIKeyLARRVPPLNMWNFN-UHFFFAOYSA-N
MW514.57 g/mol
LogP4.83
Rot. Bonds6

About (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-(piperidine-1-carbonyl)pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate

(1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-(piperidine-1-carbonyl)pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 70929270) has the molecular formula C27H32F2N4O4 and a molecular weight of 514.57 g/mol. Its IUPAC name is (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-(piperidine-1-carbonyl)pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-(piperidine-1-carbonyl)pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate
PubChem CID70929270
Molecular FormulaC27H32F2N4O4
Molecular Weight514.57 g/mol
Exact Mass514.24
IUPAC Name(1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-(piperidine-1-carbonyl)pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC(COc3c(F)cc(-c4cnc(C(=O)N5CCCCC5)nc4)cc3F)CC2)CC1
InChIInChI=1S/C27H32F2N4O4/c1-27(7-8-27)37-26(35)33-11-5-18(6-12-33)17-36-23-21(28)13-19(14-22(23)29)20-15-30-24(31-16-20)25(34)32-9-3-2-4-10-32/h13-16,18H,2-12,17H2,1H3
InChIKeyLARRVPPLNMWNFN-UHFFFAOYSA-N
XLogP4.83
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-(piperidine-1-carbonyl)pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-(piperidine-1-carbonyl)pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate (CID 70929270) is (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-(piperidine-1-carbonyl)pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-(piperidine-1-carbonyl)pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-(piperidine-1-carbonyl)pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate is CC1(OC(=O)N2CCC(COc3c(F)cc(-c4cnc(C(=O)N5CCCCC5)nc4)cc3F)CC2)CC1.
What is the InChIKey of (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-(piperidine-1-carbonyl)pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is LARRVPPLNMWNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N4O4/c1-27(7-8-27)37-26(35)33-11-5-18(6-12-33)17-36-23-21(28)13-19(14-22(23)29)20-15-30-24(31-16-20)25(34)32-9-3-2-4-10-32/h13-16,18H,2-12,17H2,1H3.
What are the key properties of (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-(piperidine-1-carbonyl)pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate?
(1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-(piperidine-1-carbonyl)pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 514.57 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-(piperidine-1-carbonyl)pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 70929270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).