4-[1-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxy-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide

C24H27ClF2N4O4 — CID 67470006

IUPAC4-[1-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxy-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide
SMILESCN(CCO)C(=O)c1ccc(OC2CCN(C3CCN(c4ncc(Cl)cc4F)CC3)C2=O)c(F)c1
InChIInChI=1S/C24H27ClF2N4O4/c1-29(10-11-32)23(33)15-2-3-20(18(26)12-15)35-21-6-9-31(24(21)34)17-4-7-30(8-5-17)22-19(27)13-16(25)14-28-22/h2-3,12-14,17,21,32H,4-11H2,1H3
InChIKeyGRORWZPHFIHDBE-UHFFFAOYSA-N
MW508.95 g/mol
LogP2.73
Rot. Bonds7

About 4-[1-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxy-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide

4-[1-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxy-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide (PubChem CID 67470006) has the molecular formula C24H27ClF2N4O4 and a molecular weight of 508.95 g/mol. Its IUPAC name is 4-[1-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxy-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-[1-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxy-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide
PubChem CID67470006
Molecular FormulaC24H27ClF2N4O4
Molecular Weight508.95 g/mol
Exact Mass508.17
IUPAC Name4-[1-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxy-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide
SMILESCN(CCO)C(=O)c1ccc(OC2CCN(C3CCN(c4ncc(Cl)cc4F)CC3)C2=O)c(F)c1
InChIInChI=1S/C24H27ClF2N4O4/c1-29(10-11-32)23(33)15-2-3-20(18(26)12-15)35-21-6-9-31(24(21)34)17-4-7-30(8-5-17)22-19(27)13-16(25)14-28-22/h2-3,12-14,17,21,32H,4-11H2,1H3
InChIKeyGRORWZPHFIHDBE-UHFFFAOYSA-N
XLogP2.73
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.95
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxy-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide?
The IUPAC name of 4-[1-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxy-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide (CID 67470006) is 4-[1-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxy-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide.
What is the SMILES notation for 4-[1-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxy-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide?
The canonical SMILES for 4-[1-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxy-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide is CN(CCO)C(=O)c1ccc(OC2CCN(C3CCN(c4ncc(Cl)cc4F)CC3)C2=O)c(F)c1.
What is the InChIKey of 4-[1-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxy-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide?
The InChIKey is GRORWZPHFIHDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF2N4O4/c1-29(10-11-32)23(33)15-2-3-20(18(26)12-15)35-21-6-9-31(24(21)34)17-4-7-30(8-5-17)22-19(27)13-16(25)14-28-22/h2-3,12-14,17,21,32H,4-11H2,1H3.
What are the key properties of 4-[1-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxy-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide?
4-[1-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxy-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide has a molecular weight of 508.95 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxy-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide is sourced from PubChem (CID 67470006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).