N-[(2,5-difluorophenyl)methyl]-N-[(5-propylpyrimidin-2-yl)-(4-tritylsulfanylpyrrolidin-2-yl)methyl]acetamide

C40H40F2N4OS — CID 18761334

IUPACN-[(2,5-difluorophenyl)methyl]-N-[(5-propylpyrimidin-2-yl)-(4-tritylsulfanylpyrrolidin-2-yl)methyl]acetamide
SMILESCCCc1cnc(C(C2CC(SC(c3ccccc3)(c3ccccc3)c3ccccc3)CN2)N(Cc2cc(F)ccc2F)C(C)=O)nc1
InChIInChI=1S/C40H40F2N4OS/c1-3-13-29-24-44-39(45-25-29)38(46(28(2)47)27-30-22-34(41)20-21-36(30)42)37-23-35(26-43-37)48-40(31-14-7-4-8-15-31,32-16-9-5-10-17-32)33-18-11-6-12-19-33/h4-12,14-22,24-25,35,37-38,43H,3,13,23,26-27H2,1-2H3
InChIKeyIPVUVIXDZCNDNK-UHFFFAOYSA-N
MW662.85 g/mol
LogP8.25
Rot. Bonds12

About N-[(2,5-difluorophenyl)methyl]-N-[(5-propylpyrimidin-2-yl)-(4-tritylsulfanylpyrrolidin-2-yl)methyl]acetamide

N-[(2,5-difluorophenyl)methyl]-N-[(5-propylpyrimidin-2-yl)-(4-tritylsulfanylpyrrolidin-2-yl)methyl]acetamide (PubChem CID 18761334) has the molecular formula C40H40F2N4OS and a molecular weight of 662.85 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-N-[(5-propylpyrimidin-2-yl)-(4-tritylsulfanylpyrrolidin-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-N-[(5-propylpyrimidin-2-yl)-(4-tritylsulfanylpyrrolidin-2-yl)methyl]acetamide
PubChem CID18761334
Molecular FormulaC40H40F2N4OS
Molecular Weight662.85 g/mol
Exact Mass662.29
IUPAC NameN-[(2,5-difluorophenyl)methyl]-N-[(5-propylpyrimidin-2-yl)-(4-tritylsulfanylpyrrolidin-2-yl)methyl]acetamide
SMILESCCCc1cnc(C(C2CC(SC(c3ccccc3)(c3ccccc3)c3ccccc3)CN2)N(Cc2cc(F)ccc2F)C(C)=O)nc1
InChIInChI=1S/C40H40F2N4OS/c1-3-13-29-24-44-39(45-25-29)38(46(28(2)47)27-30-22-34(41)20-21-36(30)42)37-23-35(26-43-37)48-40(31-14-7-4-8-15-31,32-16-9-5-10-17-32)33-18-11-6-12-19-33/h4-12,14-22,24-25,35,37-38,43H,3,13,23,26-27H2,1-2H3
InChIKeyIPVUVIXDZCNDNK-UHFFFAOYSA-N
XLogP8.25
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.85
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-N-[(5-propylpyrimidin-2-yl)-(4-tritylsulfanylpyrrolidin-2-yl)methyl]acetamide?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-N-[(5-propylpyrimidin-2-yl)-(4-tritylsulfanylpyrrolidin-2-yl)methyl]acetamide (CID 18761334) is N-[(2,5-difluorophenyl)methyl]-N-[(5-propylpyrimidin-2-yl)-(4-tritylsulfanylpyrrolidin-2-yl)methyl]acetamide.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-N-[(5-propylpyrimidin-2-yl)-(4-tritylsulfanylpyrrolidin-2-yl)methyl]acetamide?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-N-[(5-propylpyrimidin-2-yl)-(4-tritylsulfanylpyrrolidin-2-yl)methyl]acetamide is CCCc1cnc(C(C2CC(SC(c3ccccc3)(c3ccccc3)c3ccccc3)CN2)N(Cc2cc(F)ccc2F)C(C)=O)nc1.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-N-[(5-propylpyrimidin-2-yl)-(4-tritylsulfanylpyrrolidin-2-yl)methyl]acetamide?
The InChIKey is IPVUVIXDZCNDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F2N4OS/c1-3-13-29-24-44-39(45-25-29)38(46(28(2)47)27-30-22-34(41)20-21-36(30)42)37-23-35(26-43-37)48-40(31-14-7-4-8-15-31,32-16-9-5-10-17-32)33-18-11-6-12-19-33/h4-12,14-22,24-25,35,37-38,43H,3,13,23,26-27H2,1-2H3.
What are the key properties of N-[(2,5-difluorophenyl)methyl]-N-[(5-propylpyrimidin-2-yl)-(4-tritylsulfanylpyrrolidin-2-yl)methyl]acetamide?
N-[(2,5-difluorophenyl)methyl]-N-[(5-propylpyrimidin-2-yl)-(4-tritylsulfanylpyrrolidin-2-yl)methyl]acetamide has a molecular weight of 662.85 g/mol, XLogP of 8.25, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]-N-[(5-propylpyrimidin-2-yl)-(4-tritylsulfanylpyrrolidin-2-yl)methyl]acetamide is sourced from PubChem (CID 18761334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).