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

C29H23F3N2O3 — CID 22978511

IUPAC(4-fluorophenyl)methyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate
SMILESO=C(NCc1ccccc1-c1ccccc1C(=O)NCc1ccc(F)cc1F)OCc1ccc(F)cc1
InChIInChI=1S/C29H23F3N2O3/c30-22-12-9-19(10-13-22)18-37-29(36)34-16-20-5-1-2-6-24(20)25-7-3-4-8-26(25)28(35)33-17-21-11-14-23(31)15-27(21)32/h1-15H,16-18H2,(H,33,35)(H,34,36)
InChIKeyRCXFMFHJZGOTFR-UHFFFAOYSA-N
MW504.51 g/mol
LogP6.13
Rot. Bonds8

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

(4-fluorophenyl)methyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate (PubChem CID 22978511) has the molecular formula C29H23F3N2O3 and a molecular weight of 504.51 g/mol. Its IUPAC name is (4-fluorophenyl)methyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate
PubChem CID22978511
Molecular FormulaC29H23F3N2O3
Molecular Weight504.51 g/mol
Exact Mass504.17
IUPAC Name(4-fluorophenyl)methyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate
SMILESO=C(NCc1ccccc1-c1ccccc1C(=O)NCc1ccc(F)cc1F)OCc1ccc(F)cc1
InChIInChI=1S/C29H23F3N2O3/c30-22-12-9-19(10-13-22)18-37-29(36)34-16-20-5-1-2-6-24(20)25-7-3-4-8-26(25)28(35)33-17-21-11-14-23(31)15-27(21)32/h1-15H,16-18H2,(H,33,35)(H,34,36)
InChIKeyRCXFMFHJZGOTFR-UHFFFAOYSA-N
XLogP6.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

phenyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate
CID 22978589
N-[(2,4-difluorophenyl)methyl]-2-[2-[[3-(4-fluorophenyl)propanoylamino]methyl]phenyl]benzamide
CID 22978564
(4-fluorophenyl)methyl N-benzylcarbamate
CID 11334433
ethane;propan-2-yl N-[[2-[3-[(2,4-difluorophenyl)methylcarbamoyl]furan-2-yl]phenyl]methyl]carbamate
CID 142146448
[2-(aminomethyl)-6-phenylphenyl] N-[(2,4-difluorophenyl)methyl]carbamate
CID 70128800
2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoate
CID 7407568
N-[(2,4-difluorophenyl)methyl]-1H-indole-4-carboxamide
CID 62227209
tert-butyl N-[[2-[5-[(2,4-difluorophenyl)methylcarbamoyl]-3-pyridinyl]phenyl]methyl]carbamate
CID 10182580
3-bromo-2-chloro-N-[(2,4-difluorophenyl)methyl]benzamide
CID 103985523
benzyl N-[[2-[2-(3-methylbutylcarbamoyl)phenyl]phenyl]methyl]carbamate;benzyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate;benzyl N-[[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]phenyl]methyl]carbamate;butyl N-[[2-[2-(3-methylbutylcarbamoyl)phenyl]phenyl]methyl]carbamate;butyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate;(4-fluorophenyl)methyl N-[[2-[2-[(2-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate;methane;[(1S)-1-phenylbutyl] N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate;4,4,4-trifluorobutyl N-[[2-[2-[(2-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate
CID 159285461
4-(chloromethyl)-N-[(2,4-difluorophenyl)methyl]benzamide
CID 62228707
4-carbamothioyl-N-[(2,4-difluorophenyl)methyl]benzamide
CID 62063820

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate?
The IUPAC name of (4-fluorophenyl)methyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate (CID 22978511) is (4-fluorophenyl)methyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for (4-fluorophenyl)methyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate?
The canonical SMILES for (4-fluorophenyl)methyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate is O=C(NCc1ccccc1-c1ccccc1C(=O)NCc1ccc(F)cc1F)OCc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate?
The InChIKey is RCXFMFHJZGOTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N2O3/c30-22-12-9-19(10-13-22)18-37-29(36)34-16-20-5-1-2-6-24(20)25-7-3-4-8-26(25)28(35)33-17-21-11-14-23(31)15-27(21)32/h1-15H,16-18H2,(H,33,35)(H,34,36).
What are the key properties of (4-fluorophenyl)methyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate?
(4-fluorophenyl)methyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate has a molecular weight of 504.51 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 22978511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).