tert-butyl N-[[4-(4-chloro-2-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate

C22H21ClFN3O2 — CID 176653548

IUPACtert-butyl N-[[4-(4-chloro-2-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cnc(-c2ccc(F)cc2)cc1-c1cc(Cl)ccn1
InChIInChI=1S/C22H21ClFN3O2/c1-22(2,3)29-21(28)27-13-15-12-26-19(14-4-6-17(24)7-5-14)11-18(15)20-10-16(23)8-9-25-20/h4-12H,13H2,1-3H3,(H,27,28)
InChIKeyAKLBIXUGBLMLTO-UHFFFAOYSA-N
MW413.88 g/mol
LogP5.63
Rot. Bonds4

About tert-butyl N-[[4-(4-chloro-2-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate

tert-butyl N-[[4-(4-chloro-2-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate (PubChem CID 176653548) has the molecular formula C22H21ClFN3O2 and a molecular weight of 413.88 g/mol. Its IUPAC name is tert-butyl N-[[4-(4-chloro-2-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(4-chloro-2-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate
PubChem CID176653548
Molecular FormulaC22H21ClFN3O2
Molecular Weight413.88 g/mol
Exact Mass413.13
IUPAC Nametert-butyl N-[[4-(4-chloro-2-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cnc(-c2ccc(F)cc2)cc1-c1cc(Cl)ccn1
InChIInChI=1S/C22H21ClFN3O2/c1-22(2,3)29-21(28)27-13-15-12-26-19(14-4-6-17(24)7-5-14)11-18(15)20-10-16(23)8-9-25-20/h4-12H,13H2,1-3H3,(H,27,28)
InChIKeyAKLBIXUGBLMLTO-UHFFFAOYSA-N
XLogP5.63
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.88
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[4-(4-chloro-2-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate with MolForge

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Related Compounds

Loratadine
CID 3957
Synthesis of N-(2-aminoethyl)-4-[[2-(5-chloro-2-fluoro-phenyl)-5-isopropyl-4-pyridyl]amino]pyridine-3-carboxamide
CID 118211014
Ethyl 4-[13-chloro-7-(difluoromethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]piperidine-1-carboxylate
CID 156010880
Tert-butyl 4-(5'-chloro-6-(3-fluorobenzylamino)-2,4'-bipyridin-2'-yl-amino)piperidine-1-carboxylate
CID 66936988
methyl N-[(1R,5R)-8-[bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 44574958
(R)-3-((6-(3-chloro-4-fluorophenyl)pyridin-3-yl)methyl)-5-methyloxazolidin-2-one
CID 44591795
Tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
CID 56669167
N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-3-(4-phenylpiperidin-1-yl)propanamide
CID 57395937
Ethyl 4-(13-chloro-9-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 156012610
Loratadine impurity I
CID 22621944
Propyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 10363386
2-Methylpropyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 18337331

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(4-chloro-2-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(4-chloro-2-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate (CID 176653548) is tert-butyl N-[[4-(4-chloro-2-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(4-chloro-2-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(4-chloro-2-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cnc(-c2ccc(F)cc2)cc1-c1cc(Cl)ccn1.
What is the InChIKey of tert-butyl N-[[4-(4-chloro-2-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate?
The InChIKey is AKLBIXUGBLMLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O2/c1-22(2,3)29-21(28)27-13-15-12-26-19(14-4-6-17(24)7-5-14)11-18(15)20-10-16(23)8-9-25-20/h4-12H,13H2,1-3H3,(H,27,28).
What are the key properties of tert-butyl N-[[4-(4-chloro-2-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate?
tert-butyl N-[[4-(4-chloro-2-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate has a molecular weight of 413.88 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(4-chloro-2-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 176653548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).