N-[4-chloro-3-[[6-(2-hydroxyethylamino)-3-pyridinyl]oxymethyl]phenyl]-3-fluoro-5-morpholin-4-ylbenzamide

C25H26ClFN4O4 — CID 58615006

IUPACN-[4-chloro-3-[[6-(2-hydroxyethylamino)-3-pyridinyl]oxymethyl]phenyl]-3-fluoro-5-morpholin-4-ylbenzamide
SMILESO=C(Nc1ccc(Cl)c(COc2ccc(NCCO)nc2)c1)c1cc(F)cc(N2CCOCC2)c1
InChIInChI=1S/C25H26ClFN4O4/c26-23-3-1-20(12-18(23)16-35-22-2-4-24(29-15-22)28-5-8-32)30-25(33)17-11-19(27)14-21(13-17)31-6-9-34-10-7-31/h1-4,11-15,32H,5-10,16H2,(H,28,29)(H,30,33)
InChIKeyDACDBRJHIHYXBN-UHFFFAOYSA-N
MW500.96 g/mol
LogP3.95
Rot. Bonds9

About N-[4-chloro-3-[[6-(2-hydroxyethylamino)-3-pyridinyl]oxymethyl]phenyl]-3-fluoro-5-morpholin-4-ylbenzamide

N-[4-chloro-3-[[6-(2-hydroxyethylamino)-3-pyridinyl]oxymethyl]phenyl]-3-fluoro-5-morpholin-4-ylbenzamide (PubChem CID 58615006) has the molecular formula C25H26ClFN4O4 and a molecular weight of 500.96 g/mol. Its IUPAC name is N-[4-chloro-3-[[6-(2-hydroxyethylamino)-3-pyridinyl]oxymethyl]phenyl]-3-fluoro-5-morpholin-4-ylbenzamide.

Molecular Properties

Compound NameN-[4-chloro-3-[[6-(2-hydroxyethylamino)-3-pyridinyl]oxymethyl]phenyl]-3-fluoro-5-morpholin-4-ylbenzamide
PubChem CID58615006
Molecular FormulaC25H26ClFN4O4
Molecular Weight500.96 g/mol
Exact Mass500.16
IUPAC NameN-[4-chloro-3-[[6-(2-hydroxyethylamino)-3-pyridinyl]oxymethyl]phenyl]-3-fluoro-5-morpholin-4-ylbenzamide
SMILESO=C(Nc1ccc(Cl)c(COc2ccc(NCCO)nc2)c1)c1cc(F)cc(N2CCOCC2)c1
InChIInChI=1S/C25H26ClFN4O4/c26-23-3-1-20(12-18(23)16-35-22-2-4-24(29-15-22)28-5-8-32)30-25(33)17-11-19(27)14-21(13-17)31-6-9-34-10-7-31/h1-4,11-15,32H,5-10,16H2,(H,28,29)(H,30,33)
InChIKeyDACDBRJHIHYXBN-UHFFFAOYSA-N
XLogP3.95
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.96
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[6-(2-hydroxyethylamino)-3-pyridinyl]oxymethyl]phenyl]-3-fluoro-5-morpholin-4-ylbenzamide?
The IUPAC name of N-[4-chloro-3-[[6-(2-hydroxyethylamino)-3-pyridinyl]oxymethyl]phenyl]-3-fluoro-5-morpholin-4-ylbenzamide (CID 58615006) is N-[4-chloro-3-[[6-(2-hydroxyethylamino)-3-pyridinyl]oxymethyl]phenyl]-3-fluoro-5-morpholin-4-ylbenzamide.
What is the SMILES notation for N-[4-chloro-3-[[6-(2-hydroxyethylamino)-3-pyridinyl]oxymethyl]phenyl]-3-fluoro-5-morpholin-4-ylbenzamide?
The canonical SMILES for N-[4-chloro-3-[[6-(2-hydroxyethylamino)-3-pyridinyl]oxymethyl]phenyl]-3-fluoro-5-morpholin-4-ylbenzamide is O=C(Nc1ccc(Cl)c(COc2ccc(NCCO)nc2)c1)c1cc(F)cc(N2CCOCC2)c1.
What is the InChIKey of N-[4-chloro-3-[[6-(2-hydroxyethylamino)-3-pyridinyl]oxymethyl]phenyl]-3-fluoro-5-morpholin-4-ylbenzamide?
The InChIKey is DACDBRJHIHYXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O4/c26-23-3-1-20(12-18(23)16-35-22-2-4-24(29-15-22)28-5-8-32)30-25(33)17-11-19(27)14-21(13-17)31-6-9-34-10-7-31/h1-4,11-15,32H,5-10,16H2,(H,28,29)(H,30,33).
What are the key properties of N-[4-chloro-3-[[6-(2-hydroxyethylamino)-3-pyridinyl]oxymethyl]phenyl]-3-fluoro-5-morpholin-4-ylbenzamide?
N-[4-chloro-3-[[6-(2-hydroxyethylamino)-3-pyridinyl]oxymethyl]phenyl]-3-fluoro-5-morpholin-4-ylbenzamide has a molecular weight of 500.96 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[6-(2-hydroxyethylamino)-3-pyridinyl]oxymethyl]phenyl]-3-fluoro-5-morpholin-4-ylbenzamide is sourced from PubChem (CID 58615006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).