benzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate

C44H46F6N2O10P2 — CID 139124708

IUPACbenzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate
SMILESCCOP(=O)(OCC)[C@](C#Cc1ccccc1)(NC(=O)OCc1ccccc1)C(F)(F)F.CCOP(=O)(OCC)[C@](C#Cc1ccccc1)(NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/2C22H23F3NO5P/c2*1-3-30-32(28,31-4-2)21(22(23,24)25,16-15-18-11-7-5-8-12-18)26-20(27)29-17-19-13-9-6-10-14-19/h2*5-14H,3-4,17H2,1-2H3,(H,26,27)/t2*21-/m00/s1
InChIKeySNYFVSZSVOTSFL-WBWGXLNPSA-N
MW938.79 g/mol
LogP10.98
Rot. Bonds16

About benzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate

benzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate (PubChem CID 139124708) has the molecular formula C44H46F6N2O10P2 and a molecular weight of 938.79 g/mol. Its IUPAC name is benzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate
PubChem CID139124708
Molecular FormulaC44H46F6N2O10P2
Molecular Weight938.79 g/mol
Exact Mass938.25
IUPAC Namebenzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate
SMILESCCOP(=O)(OCC)[C@](C#Cc1ccccc1)(NC(=O)OCc1ccccc1)C(F)(F)F.CCOP(=O)(OCC)[C@](C#Cc1ccccc1)(NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/2C22H23F3NO5P/c2*1-3-30-32(28,31-4-2)21(22(23,24)25,16-15-18-11-7-5-8-12-18)26-20(27)29-17-19-13-9-6-10-14-19/h2*5-14H,3-4,17H2,1-2H3,(H,26,27)/t2*21-/m00/s1
InChIKeySNYFVSZSVOTSFL-WBWGXLNPSA-N
XLogP10.98
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.79
LogP ≤ 510.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate (CID 139124708) is benzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate is CCOP(=O)(OCC)[C@](C#Cc1ccccc1)(NC(=O)OCc1ccccc1)C(F)(F)F.CCOP(=O)(OCC)[C@](C#Cc1ccccc1)(NC(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of benzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate?
The InChIKey is SNYFVSZSVOTSFL-WBWGXLNPSA-N. The full InChI is InChI=1S/2C22H23F3NO5P/c2*1-3-30-32(28,31-4-2)21(22(23,24)25,16-15-18-11-7-5-8-12-18)26-20(27)29-17-19-13-9-6-10-14-19/h2*5-14H,3-4,17H2,1-2H3,(H,26,27)/t2*21-/m00/s1.
What are the key properties of benzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate?
benzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate has a molecular weight of 938.79 g/mol, XLogP of 10.98, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate is sourced from PubChem (CID 139124708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).