N-[3,5-difluoro-4-(2-methylbut-3-en-2-yl)phenyl]-2-(5-ethylsulfanyl-2-pyridinyl)acetamide;5-fluoro-N-methyl-2-phosphanylaniline

C27H31F3N3OPS — CID 145232280

IUPACN-[3,5-difluoro-4-(2-methylbut-3-en-2-yl)phenyl]-2-(5-ethylsulfanyl-2-pyridinyl)acetamide;5-fluoro-N-methyl-2-phosphanylaniline
SMILESC=CC(C)(C)c1c(F)cc(NC(=O)Cc2ccc(SCC)cn2)cc1F.CNc1cc(F)ccc1P
InChIInChI=1S/C20H22F2N2OS.C7H9FNP/c1-5-20(3,4)19-16(21)9-14(10-17(19)22)24-18(25)11-13-7-8-15(12-23-13)26-6-2;1-9-6-4-5(8)2-3-7(6)10/h5,7-10,12H,1,6,11H2,2-4H3,(H,24,25);2-4,9H,10H2,1H3
InChIKeyHKQRGVLJVZQPPG-UHFFFAOYSA-N
MW533.60 g/mol
LogP6.48
Rot. Bonds8

About N-[3,5-difluoro-4-(2-methylbut-3-en-2-yl)phenyl]-2-(5-ethylsulfanyl-2-pyridinyl)acetamide;5-fluoro-N-methyl-2-phosphanylaniline

N-[3,5-difluoro-4-(2-methylbut-3-en-2-yl)phenyl]-2-(5-ethylsulfanyl-2-pyridinyl)acetamide;5-fluoro-N-methyl-2-phosphanylaniline (PubChem CID 145232280) has the molecular formula C27H31F3N3OPS and a molecular weight of 533.60 g/mol. Its IUPAC name is N-[3,5-difluoro-4-(2-methylbut-3-en-2-yl)phenyl]-2-(5-ethylsulfanyl-2-pyridinyl)acetamide;5-fluoro-N-methyl-2-phosphanylaniline.

Molecular Properties

Compound NameN-[3,5-difluoro-4-(2-methylbut-3-en-2-yl)phenyl]-2-(5-ethylsulfanyl-2-pyridinyl)acetamide;5-fluoro-N-methyl-2-phosphanylaniline
PubChem CID145232280
Molecular FormulaC27H31F3N3OPS
Molecular Weight533.60 g/mol
Exact Mass533.19
IUPAC NameN-[3,5-difluoro-4-(2-methylbut-3-en-2-yl)phenyl]-2-(5-ethylsulfanyl-2-pyridinyl)acetamide;5-fluoro-N-methyl-2-phosphanylaniline
SMILESC=CC(C)(C)c1c(F)cc(NC(=O)Cc2ccc(SCC)cn2)cc1F.CNc1cc(F)ccc1P
InChIInChI=1S/C20H22F2N2OS.C7H9FNP/c1-5-20(3,4)19-16(21)9-14(10-17(19)22)24-18(25)11-13-7-8-15(12-23-13)26-6-2;1-9-6-4-5(8)2-3-7(6)10/h5,7-10,12H,1,6,11H2,2-4H3,(H,24,25);2-4,9H,10H2,1H3
InChIKeyHKQRGVLJVZQPPG-UHFFFAOYSA-N
XLogP6.48
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

chloromethane;2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-(2-methyl-1-oxopropan-2-yl)phenyl]acetamide;2,4,5-trifluoro-N-methylaniline
CID 145232126
2-(5-amino-2-pyridinyl)-N-(3,4,5-trifluorophenyl)acetamide
CID 107338694
2-(5-ethylsulfanyl-2-pyridinyl)acetic acid
CID 145231908
2-(4-ethylsulfanylphenyl)-N-[3-fluoro-4-(2-methyl-1-oxopropan-2-yl)phenyl]acetamide
CID 145232045
N-(4-ethyl-3-fluorophenyl)-2-(4-ethylsulfanylphenyl)acetamide
CID 123212321
2-(5-amino-2-pyridinyl)-N-(2-chloro-5-fluorophenyl)acetamide
CID 107528543
2-(5-amino-2-pyridinyl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 107337459
2-(5-amino-2-pyridinyl)-N-(3,5-difluorophenyl)acetamide
CID 107337468
2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)-2-methyl-1-oxopropan-2-yl]phenyl]acetamide
CID 145231841
N-[4-[2-(2,4-dichlorophenyl)propan-2-yloxy]-3-fluorophenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 145196889
2-[(6-amino-3-pyridinyl)sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 43301917
N-(4-fluorophenyl)-2-[5-(6-fluoroquinolin-4-yl)-2-pyridinyl]acetamide
CID 175350474

Frequently Asked Questions

What is the IUPAC name of N-[3,5-difluoro-4-(2-methylbut-3-en-2-yl)phenyl]-2-(5-ethylsulfanyl-2-pyridinyl)acetamide;5-fluoro-N-methyl-2-phosphanylaniline?
The IUPAC name of N-[3,5-difluoro-4-(2-methylbut-3-en-2-yl)phenyl]-2-(5-ethylsulfanyl-2-pyridinyl)acetamide;5-fluoro-N-methyl-2-phosphanylaniline (CID 145232280) is N-[3,5-difluoro-4-(2-methylbut-3-en-2-yl)phenyl]-2-(5-ethylsulfanyl-2-pyridinyl)acetamide;5-fluoro-N-methyl-2-phosphanylaniline.
What is the SMILES notation for N-[3,5-difluoro-4-(2-methylbut-3-en-2-yl)phenyl]-2-(5-ethylsulfanyl-2-pyridinyl)acetamide;5-fluoro-N-methyl-2-phosphanylaniline?
The canonical SMILES for N-[3,5-difluoro-4-(2-methylbut-3-en-2-yl)phenyl]-2-(5-ethylsulfanyl-2-pyridinyl)acetamide;5-fluoro-N-methyl-2-phosphanylaniline is C=CC(C)(C)c1c(F)cc(NC(=O)Cc2ccc(SCC)cn2)cc1F.CNc1cc(F)ccc1P.
What is the InChIKey of N-[3,5-difluoro-4-(2-methylbut-3-en-2-yl)phenyl]-2-(5-ethylsulfanyl-2-pyridinyl)acetamide;5-fluoro-N-methyl-2-phosphanylaniline?
The InChIKey is HKQRGVLJVZQPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2OS.C7H9FNP/c1-5-20(3,4)19-16(21)9-14(10-17(19)22)24-18(25)11-13-7-8-15(12-23-13)26-6-2;1-9-6-4-5(8)2-3-7(6)10/h5,7-10,12H,1,6,11H2,2-4H3,(H,24,25);2-4,9H,10H2,1H3.
What are the key properties of N-[3,5-difluoro-4-(2-methylbut-3-en-2-yl)phenyl]-2-(5-ethylsulfanyl-2-pyridinyl)acetamide;5-fluoro-N-methyl-2-phosphanylaniline?
N-[3,5-difluoro-4-(2-methylbut-3-en-2-yl)phenyl]-2-(5-ethylsulfanyl-2-pyridinyl)acetamide;5-fluoro-N-methyl-2-phosphanylaniline has a molecular weight of 533.60 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-difluoro-4-(2-methylbut-3-en-2-yl)phenyl]-2-(5-ethylsulfanyl-2-pyridinyl)acetamide;5-fluoro-N-methyl-2-phosphanylaniline is sourced from PubChem (CID 145232280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).