propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C37H47FN6O3 — CID 134607641

IUPACpropan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1nc(C)c(C(OC(C)(C)C)C(=O)OC(C)C)c(N2CCC(C)(C)CC2)c1-c1cccc(-c2nnn(Cc3ccc(F)cc3)n2)c1
InChIInChI=1S/C37H47FN6O3/c1-23(2)46-35(45)33(47-36(5,6)7)31-25(4)39-24(3)30(32(31)43-19-17-37(8,9)18-20-43)27-11-10-12-28(21-27)34-40-42-44(41-34)22-26-13-15-29(38)16-14-26/h10-16,21,23,33H,17-20,22H2,1-9H3
InChIKeyXIIYQKPCGGZWMT-UHFFFAOYSA-N
MW642.82 g/mol
LogP7.64
Rot. Bonds9

About propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 134607641) has the molecular formula C37H47FN6O3 and a molecular weight of 642.82 g/mol. Its IUPAC name is propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID134607641
Molecular FormulaC37H47FN6O3
Molecular Weight642.82 g/mol
Exact Mass642.37
IUPAC Namepropan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1nc(C)c(C(OC(C)(C)C)C(=O)OC(C)C)c(N2CCC(C)(C)CC2)c1-c1cccc(-c2nnn(Cc3ccc(F)cc3)n2)c1
InChIInChI=1S/C37H47FN6O3/c1-23(2)46-35(45)33(47-36(5,6)7)31-25(4)39-24(3)30(32(31)43-19-17-37(8,9)18-20-43)27-11-10-12-28(21-27)34-40-42-44(41-34)22-26-13-15-29(38)16-14-26/h10-16,21,23,33H,17-20,22H2,1-9H3
InChIKeyXIIYQKPCGGZWMT-UHFFFAOYSA-N
XLogP7.64
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.82
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 134607641) is propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1nc(C)c(C(OC(C)(C)C)C(=O)OC(C)C)c(N2CCC(C)(C)CC2)c1-c1cccc(-c2nnn(Cc3ccc(F)cc3)n2)c1.
What is the InChIKey of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is XIIYQKPCGGZWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47FN6O3/c1-23(2)46-35(45)33(47-36(5,6)7)31-25(4)39-24(3)30(32(31)43-19-17-37(8,9)18-20-43)27-11-10-12-28(21-27)34-40-42-44(41-34)22-26-13-15-29(38)16-14-26/h10-16,21,23,33H,17-20,22H2,1-9H3.
What are the key properties of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 642.82 g/mol, XLogP of 7.64, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 134607641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).