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

C26H27ClFN3O3 — CID 153453562

IUPACtert-butyl N-[[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate
SMILESCc1cc(-c2cc(CNC(=O)OC(C)(C)C)cc(C(=O)NCc3cc(F)cc(Cl)c3)c2)ccn1
InChIInChI=1S/C26H27ClFN3O3/c1-16-7-19(5-6-29-16)20-8-17(15-31-25(33)34-26(2,3)4)9-21(12-20)24(32)30-14-18-10-22(27)13-23(28)11-18/h5-13H,14-15H2,1-4H3,(H,30,32)(H,31,33)
InChIKeyVDTGTYNWCLCZAS-UHFFFAOYSA-N
MW483.97 g/mol
LogP5.80
Rot. Bonds6

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

tert-butyl N-[[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate (PubChem CID 153453562) has the molecular formula C26H27ClFN3O3 and a molecular weight of 483.97 g/mol. Its IUPAC name is tert-butyl N-[[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate
PubChem CID153453562
Molecular FormulaC26H27ClFN3O3
Molecular Weight483.97 g/mol
Exact Mass483.17
IUPAC Nametert-butyl N-[[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate
SMILESCc1cc(-c2cc(CNC(=O)OC(C)(C)C)cc(C(=O)NCc3cc(F)cc(Cl)c3)c2)ccn1
InChIInChI=1S/C26H27ClFN3O3/c1-16-7-19(5-6-29-16)20-8-17(15-31-25(33)34-26(2,3)4)9-21(12-20)24(32)30-14-18-10-22(27)13-23(28)11-18/h5-13H,14-15H2,1-4H3,(H,30,32)(H,31,33)
InChIKeyVDTGTYNWCLCZAS-UHFFFAOYSA-N
XLogP5.80
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.97
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]carbamate
CID 104938096
tert-butyl N-[(3-fluoro-5-phenylphenyl)methyl]carbamate
CID 151221756
N-[(5-chloro-2-pyridinyl)methyl]-3-[(diaminomethylideneamino)methyl]-5-(2-methyl-4-pyridinyl)benzamide
CID 146370803
tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]propyl]carbamate
CID 107248595
tert-butyl N-[(E)-4-[(3-chloro-5-fluorophenyl)methylamino]but-2-enyl]carbamate
CID 107253317
tert-butyl N-[2-[(3,5-dichlorobenzoyl)amino]ethyl]carbamate
CID 52778263
[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
CID 124848654
4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid
CID 160827228
tert-butyl N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate
CID 58393262
tert-butyl N-[[3-[(3,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]carbamoyl]phenyl]methyl]carbamate
CID 66616567
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]benzoic acid
CID 18617692

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate (CID 153453562) is tert-butyl N-[[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate is Cc1cc(-c2cc(CNC(=O)OC(C)(C)C)cc(C(=O)NCc3cc(F)cc(Cl)c3)c2)ccn1.
What is the InChIKey of tert-butyl N-[[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate?
The InChIKey is VDTGTYNWCLCZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O3/c1-16-7-19(5-6-29-16)20-8-17(15-31-25(33)34-26(2,3)4)9-21(12-20)24(32)30-14-18-10-22(27)13-23(28)11-18/h5-13H,14-15H2,1-4H3,(H,30,32)(H,31,33).
What are the key properties of tert-butyl N-[[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate?
tert-butyl N-[[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate has a molecular weight of 483.97 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate is sourced from PubChem (CID 153453562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).