tert-butyl N-[1-[3-(tert-butylcarbamoyl)-2-pyridinyl]-4-(5-chloro-2-fluorophenyl)-2-oxobutyl]carbamate

C25H31ClFN3O4 — CID 66641450

IUPACtert-butyl N-[1-[3-(tert-butylcarbamoyl)-2-pyridinyl]-4-(5-chloro-2-fluorophenyl)-2-oxobutyl]carbamate
SMILESCC(C)(C)NC(=O)c1cccnc1C(NC(=O)OC(C)(C)C)C(=O)CCc1cc(Cl)ccc1F
InChIInChI=1S/C25H31ClFN3O4/c1-24(2,3)30-22(32)17-8-7-13-28-20(17)21(29-23(33)34-25(4,5)6)19(31)12-9-15-14-16(26)10-11-18(15)27/h7-8,10-11,13-14,21H,9,12H2,1-6H3,(H,29,33)(H,30,32)
InChIKeyOSSBJWHQIGCJBA-UHFFFAOYSA-N
MW491.99 g/mol
LogP5.17
Rot. Bonds7

About tert-butyl N-[1-[3-(tert-butylcarbamoyl)-2-pyridinyl]-4-(5-chloro-2-fluorophenyl)-2-oxobutyl]carbamate

tert-butyl N-[1-[3-(tert-butylcarbamoyl)-2-pyridinyl]-4-(5-chloro-2-fluorophenyl)-2-oxobutyl]carbamate (PubChem CID 66641450) has the molecular formula C25H31ClFN3O4 and a molecular weight of 491.99 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(tert-butylcarbamoyl)-2-pyridinyl]-4-(5-chloro-2-fluorophenyl)-2-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(tert-butylcarbamoyl)-2-pyridinyl]-4-(5-chloro-2-fluorophenyl)-2-oxobutyl]carbamate
PubChem CID66641450
Molecular FormulaC25H31ClFN3O4
Molecular Weight491.99 g/mol
Exact Mass491.20
IUPAC Nametert-butyl N-[1-[3-(tert-butylcarbamoyl)-2-pyridinyl]-4-(5-chloro-2-fluorophenyl)-2-oxobutyl]carbamate
SMILESCC(C)(C)NC(=O)c1cccnc1C(NC(=O)OC(C)(C)C)C(=O)CCc1cc(Cl)ccc1F
InChIInChI=1S/C25H31ClFN3O4/c1-24(2,3)30-22(32)17-8-7-13-28-20(17)21(29-23(33)34-25(4,5)6)19(31)12-9-15-14-16(26)10-11-18(15)27/h7-8,10-11,13-14,21H,9,12H2,1-6H3,(H,29,33)(H,30,32)
InChIKeyOSSBJWHQIGCJBA-UHFFFAOYSA-N
XLogP5.17
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.99
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(tert-butylcarbamoyl)-2-pyridinyl]-4-(5-chloro-2-fluorophenyl)-2-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-(tert-butylcarbamoyl)-2-pyridinyl]-4-(5-chloro-2-fluorophenyl)-2-oxobutyl]carbamate (CID 66641450) is tert-butyl N-[1-[3-(tert-butylcarbamoyl)-2-pyridinyl]-4-(5-chloro-2-fluorophenyl)-2-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(tert-butylcarbamoyl)-2-pyridinyl]-4-(5-chloro-2-fluorophenyl)-2-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-(tert-butylcarbamoyl)-2-pyridinyl]-4-(5-chloro-2-fluorophenyl)-2-oxobutyl]carbamate is CC(C)(C)NC(=O)c1cccnc1C(NC(=O)OC(C)(C)C)C(=O)CCc1cc(Cl)ccc1F.
What is the InChIKey of tert-butyl N-[1-[3-(tert-butylcarbamoyl)-2-pyridinyl]-4-(5-chloro-2-fluorophenyl)-2-oxobutyl]carbamate?
The InChIKey is OSSBJWHQIGCJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN3O4/c1-24(2,3)30-22(32)17-8-7-13-28-20(17)21(29-23(33)34-25(4,5)6)19(31)12-9-15-14-16(26)10-11-18(15)27/h7-8,10-11,13-14,21H,9,12H2,1-6H3,(H,29,33)(H,30,32).
What are the key properties of tert-butyl N-[1-[3-(tert-butylcarbamoyl)-2-pyridinyl]-4-(5-chloro-2-fluorophenyl)-2-oxobutyl]carbamate?
tert-butyl N-[1-[3-(tert-butylcarbamoyl)-2-pyridinyl]-4-(5-chloro-2-fluorophenyl)-2-oxobutyl]carbamate has a molecular weight of 491.99 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-(tert-butylcarbamoyl)-2-pyridinyl]-4-(5-chloro-2-fluorophenyl)-2-oxobutyl]carbamate is sourced from PubChem (CID 66641450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).