1-phenylethyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate

C30H26F2N2O3 — CID 22978465

IUPAC1-phenylethyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate
SMILESCC(OC(=O)NCc1ccccc1-c1ccccc1C(=O)NCc1ccc(F)cc1F)c1ccccc1
InChIInChI=1S/C30H26F2N2O3/c1-20(21-9-3-2-4-10-21)37-30(36)34-18-22-11-5-6-12-25(22)26-13-7-8-14-27(26)29(35)33-19-23-15-16-24(31)17-28(23)32/h2-17,20H,18-19H2,1H3,(H,33,35)(H,34,36)
InChIKeyPTOKFPLIUGQXGA-UHFFFAOYSA-N
MW500.55 g/mol
LogP6.55
Rot. Bonds8

About 1-phenylethyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate

1-phenylethyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate (PubChem CID 22978465) has the molecular formula C30H26F2N2O3 and a molecular weight of 500.55 g/mol. Its IUPAC name is 1-phenylethyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name1-phenylethyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate
PubChem CID22978465
Molecular FormulaC30H26F2N2O3
Molecular Weight500.55 g/mol
Exact Mass500.19
IUPAC Name1-phenylethyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate
SMILESCC(OC(=O)NCc1ccccc1-c1ccccc1C(=O)NCc1ccc(F)cc1F)c1ccccc1
InChIInChI=1S/C30H26F2N2O3/c1-20(21-9-3-2-4-10-21)37-30(36)34-18-22-11-5-6-12-25(22)26-13-7-8-14-27(26)29(35)33-19-23-15-16-24(31)17-28(23)32/h2-17,20H,18-19H2,1H3,(H,33,35)(H,34,36)
InChIKeyPTOKFPLIUGQXGA-UHFFFAOYSA-N
XLogP6.55
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-phenylethyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

benzyl N-{4-[(methylamino)carbonyl]benzyl}carbamate
CID 1480002
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CID 4808058
N-(2,4-difluorobenzyl)-2'-((2-(4-methoxyphenyl)acetamido)methyl)-[1,1'-biphenyl]-2-carboxamide
CID 9827303
[2''-(3-Methyl-butylcarbamoyl)-biphenyl-2-ylmethyl]-carbamic acid benzyl ester
CID 9932430
methyl 4-[(Z,4R)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate
CID 5459580
[2''-(1-Carbamoyl-3-methyl-butylcarbamoyl)-biphenyl-2-ylmethyl]-carbamic acid benzyl ester
CID 11070755
Methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclohexanecarbonyl]amino]methyl]phenyl]benzoate
CID 11670114
benzyl N-[[3-methyl-2-[2-methyl-6-(3-methylbutylcarbamoyl)phenyl]phenyl]methyl]carbamate
CID 11826630
methyl 2-fluoro-6-[3-fluoro-4-[[[(2S)-2-hydroxypropanoyl]amino]methyl]phenyl]benzoate
CID 44455181
Methyl 4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]benzoate
CID 90681443
[2''-(2,4-Difluoro-benzylcarbamoyl)-biphenyl-2-ylmethyl]-carbamic acid benzyl ester
CID 9870026
US8609678, 4-(bis(4-fluorophenyl)(methoxy)methyl)-N-(7-(hydroxyamino)-7-oxoheptyl)benzamide [82]
CID 53340313

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate?
The IUPAC name of 1-phenylethyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate (CID 22978465) is 1-phenylethyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for 1-phenylethyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate?
The canonical SMILES for 1-phenylethyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate is CC(OC(=O)NCc1ccccc1-c1ccccc1C(=O)NCc1ccc(F)cc1F)c1ccccc1.
What is the InChIKey of 1-phenylethyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate?
The InChIKey is PTOKFPLIUGQXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N2O3/c1-20(21-9-3-2-4-10-21)37-30(36)34-18-22-11-5-6-12-25(22)26-13-7-8-14-27(26)29(35)33-19-23-15-16-24(31)17-28(23)32/h2-17,20H,18-19H2,1H3,(H,33,35)(H,34,36).
What are the key properties of 1-phenylethyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate?
1-phenylethyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate has a molecular weight of 500.55 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 22978465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).