tert-butyl N-[1-[5-(3-carbamoyl-4-fluorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate

C24H23F3N4O3 — CID 71185281

IUPACtert-butyl N-[1-[5-(3-carbamoyl-4-fluorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)c1ncncc1-c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C24H23F3N4O3/c1-24(2,3)34-23(33)31-20(8-13-6-15(25)10-16(26)7-13)21-18(11-29-12-30-21)14-4-5-19(27)17(9-14)22(28)32/h4-7,9-12,20H,8H2,1-3H3,(H2,28,32)(H,31,33)
InChIKeyZDSJYZZAMRJRPJ-UHFFFAOYSA-N
MW472.47 g/mol
LogP4.47
Rot. Bonds6

About tert-butyl N-[1-[5-(3-carbamoyl-4-fluorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate

tert-butyl N-[1-[5-(3-carbamoyl-4-fluorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 71185281) has the molecular formula C24H23F3N4O3 and a molecular weight of 472.47 g/mol. Its IUPAC name is tert-butyl N-[1-[5-(3-carbamoyl-4-fluorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-(3-carbamoyl-4-fluorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
PubChem CID71185281
Molecular FormulaC24H23F3N4O3
Molecular Weight472.47 g/mol
Exact Mass472.17
IUPAC Nametert-butyl N-[1-[5-(3-carbamoyl-4-fluorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)c1ncncc1-c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C24H23F3N4O3/c1-24(2,3)34-23(33)31-20(8-13-6-15(25)10-16(26)7-13)21-18(11-29-12-30-21)14-4-5-19(27)17(9-14)22(28)32/h4-7,9-12,20H,8H2,1-3H3,(H2,28,32)(H,31,33)
InChIKeyZDSJYZZAMRJRPJ-UHFFFAOYSA-N
XLogP4.47
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-5-ethylpyrrolidine-1-carboxylate
CID 123715324
tert-butyl (2R)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate
CID 90162684
5-[2-[(1S)-1-(tert-butylsulfinylamino)-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 134345008
5-[4-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide
CID 89350624
5-[2-[1-[2-[4-(1,1-difluoroethyl)pyrazol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 123230000
tert-butyl 2-(1-amino-2,2,2-trifluoroethylidene)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]iminopyrrolidine-1-carboxylate
CID 144505188
tert-butyl N-[(1S)-1-[3-(3-cyanophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 71204533
tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]ethyl]carbamate
CID 71185134
5-[4-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide
CID 90162422
tert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 90290190
5-[2-[2-(3,5-difluorophenyl)-1-[(3-hydroxy-2-phenylpropanoyl)amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 78023732
tert-butyl 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 86719808

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-(3-carbamoyl-4-fluorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-(3-carbamoyl-4-fluorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate (CID 71185281) is tert-butyl N-[1-[5-(3-carbamoyl-4-fluorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-(3-carbamoyl-4-fluorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-(3-carbamoyl-4-fluorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)c1ncncc1-c1ccc(F)c(C(N)=O)c1.
What is the InChIKey of tert-butyl N-[1-[5-(3-carbamoyl-4-fluorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?
The InChIKey is ZDSJYZZAMRJRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O3/c1-24(2,3)34-23(33)31-20(8-13-6-15(25)10-16(26)7-13)21-18(11-29-12-30-21)14-4-5-19(27)17(9-14)22(28)32/h4-7,9-12,20H,8H2,1-3H3,(H2,28,32)(H,31,33).
What are the key properties of tert-butyl N-[1-[5-(3-carbamoyl-4-fluorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?
tert-butyl N-[1-[5-(3-carbamoyl-4-fluorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 472.47 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-(3-carbamoyl-4-fluorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 71185281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).