4-chloro-N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-(triazol-2-yl)benzamide

C20H21ClF2N5O2P — CID 146577187

IUPAC4-chloro-N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-(triazol-2-yl)benzamide
SMILESCCN(C(=O)c1ccc(Cl)cc1-n1nccn1)[C@@H](C)COc1ccc(C(F)(F)P)cn1
InChIInChI=1S/C20H21ClF2N5O2P/c1-3-27(13(2)12-30-18-7-4-14(11-24-18)20(22,23)31)19(29)16-6-5-15(21)10-17(16)28-25-8-9-26-28/h4-11,13H,3,12,31H2,1-2H3/t13-/m0/s1
InChIKeyDPUPXFUKQZIBDE-ZDUSSCGKSA-N
MW467.84 g/mol
LogP4.17
Rot. Bonds8

About 4-chloro-N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-(triazol-2-yl)benzamide

4-chloro-N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-(triazol-2-yl)benzamide (PubChem CID 146577187) has the molecular formula C20H21ClF2N5O2P and a molecular weight of 467.84 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-(triazol-2-yl)benzamide
PubChem CID146577187
Molecular FormulaC20H21ClF2N5O2P
Molecular Weight467.84 g/mol
Exact Mass467.11
IUPAC Name4-chloro-N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-(triazol-2-yl)benzamide
SMILESCCN(C(=O)c1ccc(Cl)cc1-n1nccn1)[C@@H](C)COc1ccc(C(F)(F)P)cn1
InChIInChI=1S/C20H21ClF2N5O2P/c1-3-27(13(2)12-30-18-7-4-14(11-24-18)20(22,23)31)19(29)16-6-5-15(21)10-17(16)28-25-8-9-26-28/h4-11,13H,3,12,31H2,1-2H3/t13-/m0/s1
InChIKeyDPUPXFUKQZIBDE-ZDUSSCGKSA-N
XLogP4.17
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.84
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-(triazol-2-yl)benzamide?
The IUPAC name of 4-chloro-N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-(triazol-2-yl)benzamide (CID 146577187) is 4-chloro-N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-(triazol-2-yl)benzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-(triazol-2-yl)benzamide?
The canonical SMILES for 4-chloro-N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-(triazol-2-yl)benzamide is CCN(C(=O)c1ccc(Cl)cc1-n1nccn1)[C@@H](C)COc1ccc(C(F)(F)P)cn1.
What is the InChIKey of 4-chloro-N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-(triazol-2-yl)benzamide?
The InChIKey is DPUPXFUKQZIBDE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21ClF2N5O2P/c1-3-27(13(2)12-30-18-7-4-14(11-24-18)20(22,23)31)19(29)16-6-5-15(21)10-17(16)28-25-8-9-26-28/h4-11,13H,3,12,31H2,1-2H3/t13-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-(triazol-2-yl)benzamide?
4-chloro-N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-(triazol-2-yl)benzamide has a molecular weight of 467.84 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 146577187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).