tert-butyl N-[[2-[5-[(2,4-difluorophenyl)methylcarbamoyl]-3-pyridinyl]phenyl]methyl]carbamate

C25H25F2N3O3 — CID 10182580

IUPACtert-butyl N-[[2-[5-[(2,4-difluorophenyl)methylcarbamoyl]-3-pyridinyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccccc1-c1cncc(C(=O)NCc2ccc(F)cc2F)c1
InChIInChI=1S/C25H25F2N3O3/c1-25(2,3)33-24(32)30-14-16-6-4-5-7-21(16)18-10-19(13-28-12-18)23(31)29-15-17-8-9-20(26)11-22(17)27/h4-13H,14-15H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyZPAZRDBNNZPFAM-UHFFFAOYSA-N
MW453.49 g/mol
LogP4.98
Rot. Bonds6

About tert-butyl N-[[2-[5-[(2,4-difluorophenyl)methylcarbamoyl]-3-pyridinyl]phenyl]methyl]carbamate

tert-butyl N-[[2-[5-[(2,4-difluorophenyl)methylcarbamoyl]-3-pyridinyl]phenyl]methyl]carbamate (PubChem CID 10182580) has the molecular formula C25H25F2N3O3 and a molecular weight of 453.49 g/mol. Its IUPAC name is tert-butyl N-[[2-[5-[(2,4-difluorophenyl)methylcarbamoyl]-3-pyridinyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[5-[(2,4-difluorophenyl)methylcarbamoyl]-3-pyridinyl]phenyl]methyl]carbamate
PubChem CID10182580
Molecular FormulaC25H25F2N3O3
Molecular Weight453.49 g/mol
Exact Mass453.19
IUPAC Nametert-butyl N-[[2-[5-[(2,4-difluorophenyl)methylcarbamoyl]-3-pyridinyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccccc1-c1cncc(C(=O)NCc2ccc(F)cc2F)c1
InChIInChI=1S/C25H25F2N3O3/c1-25(2,3)33-24(32)30-14-16-6-4-5-7-21(16)18-10-19(13-28-12-18)23(31)29-15-17-8-9-20(26)11-22(17)27/h4-13H,14-15H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyZPAZRDBNNZPFAM-UHFFFAOYSA-N
XLogP4.98
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-difluorophenyl)-N-[(2-pyridin-3-ylphenyl)methyl]acetamide
CID 166339826
methyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate
CID 68634329
5-N-tert-butyl-3-N-[(2-fluorophenyl)methyl]pyridine-3,5-dicarboxamide
CID 109105517
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate
CID 78942148
phenyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate
CID 22978589
5-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 46032155
(4-fluorophenyl)methyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate
CID 22978511
5-(4-ethylanilino)-N-[(2-fluorophenyl)methyl]pyridine-3-carboxamide
CID 109233337
5-(2-fluorophenyl)-N-(2-phenylethyl)pyridine-3-carboxamide
CID 46033116
3-[(2,4-difluorophenyl)methylcarbamoyl]benzoic acid
CID 62229810

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[5-[(2,4-difluorophenyl)methylcarbamoyl]-3-pyridinyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[5-[(2,4-difluorophenyl)methylcarbamoyl]-3-pyridinyl]phenyl]methyl]carbamate (CID 10182580) is tert-butyl N-[[2-[5-[(2,4-difluorophenyl)methylcarbamoyl]-3-pyridinyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[5-[(2,4-difluorophenyl)methylcarbamoyl]-3-pyridinyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[5-[(2,4-difluorophenyl)methylcarbamoyl]-3-pyridinyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccccc1-c1cncc(C(=O)NCc2ccc(F)cc2F)c1.
What is the InChIKey of tert-butyl N-[[2-[5-[(2,4-difluorophenyl)methylcarbamoyl]-3-pyridinyl]phenyl]methyl]carbamate?
The InChIKey is ZPAZRDBNNZPFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O3/c1-25(2,3)33-24(32)30-14-16-6-4-5-7-21(16)18-10-19(13-28-12-18)23(31)29-15-17-8-9-20(26)11-22(17)27/h4-13H,14-15H2,1-3H3,(H,29,31)(H,30,32).
What are the key properties of tert-butyl N-[[2-[5-[(2,4-difluorophenyl)methylcarbamoyl]-3-pyridinyl]phenyl]methyl]carbamate?
tert-butyl N-[[2-[5-[(2,4-difluorophenyl)methylcarbamoyl]-3-pyridinyl]phenyl]methyl]carbamate has a molecular weight of 453.49 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[5-[(2,4-difluorophenyl)methylcarbamoyl]-3-pyridinyl]phenyl]methyl]carbamate is sourced from PubChem (CID 10182580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).