tert-butyl N-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)pyrrolidin-3-yl]ethyl]carbamate

C23H26F4N4O4 — CID 69106552

IUPACtert-butyl N-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)pyrrolidin-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)Nc1ccc(-n2ccccc2=O)cc1F)C1CNCC1C(F)(F)F
InChIInChI=1S/C23H26F4N4O4/c1-22(2,3)35-21(34)30-19(14-11-28-12-15(14)23(25,26)27)20(33)29-17-8-7-13(10-16(17)24)31-9-5-4-6-18(31)32/h4-10,14-15,19,28H,11-12H2,1-3H3,(H,29,33)(H,30,34)
InChIKeyZCHCHKGAZQSTJT-UHFFFAOYSA-N
MW498.48 g/mol
LogP3.21
Rot. Bonds5

About tert-butyl N-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)pyrrolidin-3-yl]ethyl]carbamate

tert-butyl N-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)pyrrolidin-3-yl]ethyl]carbamate (PubChem CID 69106552) has the molecular formula C23H26F4N4O4 and a molecular weight of 498.48 g/mol. Its IUPAC name is tert-butyl N-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)pyrrolidin-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)pyrrolidin-3-yl]ethyl]carbamate
PubChem CID69106552
Molecular FormulaC23H26F4N4O4
Molecular Weight498.48 g/mol
Exact Mass498.19
IUPAC Nametert-butyl N-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)pyrrolidin-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)Nc1ccc(-n2ccccc2=O)cc1F)C1CNCC1C(F)(F)F
InChIInChI=1S/C23H26F4N4O4/c1-22(2,3)35-21(34)30-19(14-11-28-12-15(14)23(25,26)27)20(33)29-17-8-7-13(10-16(17)24)31-9-5-4-6-18(31)32/h4-10,14-15,19,28H,11-12H2,1-3H3,(H,29,33)(H,30,34)
InChIKeyZCHCHKGAZQSTJT-UHFFFAOYSA-N
XLogP3.21
TPSA101.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.48
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)pyrrolidin-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)pyrrolidin-3-yl]ethyl]carbamate (CID 69106552) is tert-butyl N-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)pyrrolidin-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)pyrrolidin-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)pyrrolidin-3-yl]ethyl]carbamate is CC(C)(C)OC(=O)NC(C(=O)Nc1ccc(-n2ccccc2=O)cc1F)C1CNCC1C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)pyrrolidin-3-yl]ethyl]carbamate?
The InChIKey is ZCHCHKGAZQSTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N4O4/c1-22(2,3)35-21(34)30-19(14-11-28-12-15(14)23(25,26)27)20(33)29-17-8-7-13(10-16(17)24)31-9-5-4-6-18(31)32/h4-10,14-15,19,28H,11-12H2,1-3H3,(H,29,33)(H,30,34).
What are the key properties of tert-butyl N-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)pyrrolidin-3-yl]ethyl]carbamate?
tert-butyl N-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)pyrrolidin-3-yl]ethyl]carbamate has a molecular weight of 498.48 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)pyrrolidin-3-yl]ethyl]carbamate is sourced from PubChem (CID 69106552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).