2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[(2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]-3-hydroxybutyl]acetamide

C21H25ClFN3O5 — CID 138632760

IUPAC2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[(2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]-3-hydroxybutyl]acetamide
SMILESCc1cc(OCC(=O)NC[C@@H](O)CCNC(=O)COc2ccc(Cl)c(F)c2)cc(C)n1
InChIInChI=1S/C21H25ClFN3O5/c1-13-7-17(8-14(2)26-13)31-12-21(29)25-10-15(27)5-6-24-20(28)11-30-16-3-4-18(22)19(23)9-16/h3-4,7-9,15,27H,5-6,10-12H2,1-2H3,(H,24,28)(H,25,29)/t15-/m0/s1
InChIKeyABJVZCQQYDHVKY-HNNXBMFYSA-N
MW453.90 g/mol
LogP1.93
Rot. Bonds11

About 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[(2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]-3-hydroxybutyl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[(2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]-3-hydroxybutyl]acetamide (PubChem CID 138632760) has the molecular formula C21H25ClFN3O5 and a molecular weight of 453.90 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[(2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]-3-hydroxybutyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[(2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]-3-hydroxybutyl]acetamide
PubChem CID138632760
Molecular FormulaC21H25ClFN3O5
Molecular Weight453.90 g/mol
Exact Mass453.15
IUPAC Name2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[(2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]-3-hydroxybutyl]acetamide
SMILESCc1cc(OCC(=O)NC[C@@H](O)CCNC(=O)COc2ccc(Cl)c(F)c2)cc(C)n1
InChIInChI=1S/C21H25ClFN3O5/c1-13-7-17(8-14(2)26-13)31-12-21(29)25-10-15(27)5-6-24-20(28)11-30-16-3-4-18(22)19(23)9-16/h3-4,7-9,15,27H,5-6,10-12H2,1-2H3,(H,24,28)(H,25,29)/t15-/m0/s1
InChIKeyABJVZCQQYDHVKY-HNNXBMFYSA-N
XLogP1.93
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[(2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]-3-hydroxybutyl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[(2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]-3-hydroxybutyl]acetamide (CID 138632760) is 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[(2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]-3-hydroxybutyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[(2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]-3-hydroxybutyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[(2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]-3-hydroxybutyl]acetamide is Cc1cc(OCC(=O)NC[C@@H](O)CCNC(=O)COc2ccc(Cl)c(F)c2)cc(C)n1.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[(2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]-3-hydroxybutyl]acetamide?
The InChIKey is ABJVZCQQYDHVKY-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25ClFN3O5/c1-13-7-17(8-14(2)26-13)31-12-21(29)25-10-15(27)5-6-24-20(28)11-30-16-3-4-18(22)19(23)9-16/h3-4,7-9,15,27H,5-6,10-12H2,1-2H3,(H,24,28)(H,25,29)/t15-/m0/s1.
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[(2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]-3-hydroxybutyl]acetamide?
2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[(2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]-3-hydroxybutyl]acetamide has a molecular weight of 453.90 g/mol, XLogP of 1.93, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[(2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]-3-hydroxybutyl]acetamide is sourced from PubChem (CID 138632760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).