(2R)-1-[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-N-methylpiperidine-2-carboxamide

C22H28FN5O4 — CID 169168076

IUPAC(2R)-1-[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-N-methylpiperidine-2-carboxamide
SMILESCCn1c(=O)c(C(=O)CN2CCCC[C@@H]2C(=O)NC)c(N)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C22H28FN5O4/c1-3-27-21(31)18(17(29)13-26-11-5-4-6-16(26)20(30)25-2)19(24)28(22(27)32)12-14-7-9-15(23)10-8-14/h7-10,16H,3-6,11-13,24H2,1-2H3,(H,25,30)/t16-/m1/s1
InChIKeyCGMQWAHYAUTYIZ-MRXNPFEDSA-N
MW445.50 g/mol
LogP0.58
Rot. Bonds7

About (2R)-1-[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-N-methylpiperidine-2-carboxamide

(2R)-1-[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-N-methylpiperidine-2-carboxamide (PubChem CID 169168076) has the molecular formula C22H28FN5O4 and a molecular weight of 445.50 g/mol. Its IUPAC name is (2R)-1-[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-N-methylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-N-methylpiperidine-2-carboxamide
PubChem CID169168076
Molecular FormulaC22H28FN5O4
Molecular Weight445.50 g/mol
Exact Mass445.21
IUPAC Name(2R)-1-[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-N-methylpiperidine-2-carboxamide
SMILESCCn1c(=O)c(C(=O)CN2CCCC[C@@H]2C(=O)NC)c(N)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C22H28FN5O4/c1-3-27-21(31)18(17(29)13-26-11-5-4-6-16(26)20(30)25-2)19(24)28(22(27)32)12-14-7-9-15(23)10-8-14/h7-10,16H,3-6,11-13,24H2,1-2H3,(H,25,30)/t16-/m1/s1
InChIKeyCGMQWAHYAUTYIZ-MRXNPFEDSA-N
XLogP0.58
TPSA119.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-N-methylpiperidine-2-carboxamide?
The IUPAC name of (2R)-1-[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-N-methylpiperidine-2-carboxamide (CID 169168076) is (2R)-1-[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-N-methylpiperidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-N-methylpiperidine-2-carboxamide?
The canonical SMILES for (2R)-1-[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-N-methylpiperidine-2-carboxamide is CCn1c(=O)c(C(=O)CN2CCCC[C@@H]2C(=O)NC)c(N)n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of (2R)-1-[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-N-methylpiperidine-2-carboxamide?
The InChIKey is CGMQWAHYAUTYIZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28FN5O4/c1-3-27-21(31)18(17(29)13-26-11-5-4-6-16(26)20(30)25-2)19(24)28(22(27)32)12-14-7-9-15(23)10-8-14/h7-10,16H,3-6,11-13,24H2,1-2H3,(H,25,30)/t16-/m1/s1.
What are the key properties of (2R)-1-[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-N-methylpiperidine-2-carboxamide?
(2R)-1-[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-N-methylpiperidine-2-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-N-methylpiperidine-2-carboxamide is sourced from PubChem (CID 169168076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).