tert-butyl N-[[(3R,4S)-1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]carbamate

C23H26F4N4O4 — CID 58748306

IUPACtert-butyl N-[[(3R,4S)-1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CN(C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@H]1C(F)(F)F
InChIInChI=1S/C23H26F4N4O4/c1-22(2,3)35-21(34)28-11-14-12-30(13-16(14)23(25,26)27)20(33)29-18-8-7-15(10-17(18)24)31-9-5-4-6-19(31)32/h4-10,14,16H,11-13H2,1-3H3,(H,28,34)(H,29,33)/t14-,16-/m1/s1
InChIKeyWKVBGGASYPFAGW-GDBMZVCRSA-N
MW498.48 g/mol
LogP4.14
Rot. Bonds4

About tert-butyl N-[[(3R,4S)-1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[(3R,4S)-1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]carbamate (PubChem CID 58748306) has the molecular formula C23H26F4N4O4 and a molecular weight of 498.48 g/mol. Its IUPAC name is tert-butyl N-[[(3R,4S)-1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R,4S)-1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]carbamate
PubChem CID58748306
Molecular FormulaC23H26F4N4O4
Molecular Weight498.48 g/mol
Exact Mass498.19
IUPAC Nametert-butyl N-[[(3R,4S)-1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CN(C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@H]1C(F)(F)F
InChIInChI=1S/C23H26F4N4O4/c1-22(2,3)35-21(34)28-11-14-12-30(13-16(14)23(25,26)27)20(33)29-18-8-7-15(10-17(18)24)31-9-5-4-6-19(31)32/h4-10,14,16H,11-13H2,1-3H3,(H,28,34)(H,29,33)/t14-,16-/m1/s1
InChIKeyWKVBGGASYPFAGW-GDBMZVCRSA-N
XLogP4.14
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.48
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 4-[2-fluoro-4-(2-oxoimidazolidin-1-yl)phenyl]piperazine-1-carboxylate
CID 20785658
1-(4-fluorophenyl)-3-[[(5S)-2-oxo-3-[4-(2-oxo-1-pyridinyl)phenyl]-1,3-oxazolidin-5-yl]methyl]urea
CID 53361656
(3R,4S)-3-(aminomethyl)-N-[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]-4-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 58748340
tert-butyl (3R,4R)-3-acetyl-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59800163
2-[3-amino-4-(trifluoromethyl)pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide
CID 68646528
(3R)-1-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-1,3-dicarboxamide
CID 68646542
(3R)-3-(aminomethyl)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-1-carboxamide
CID 68646543
tert-butyl N-[[(3R)-1-(4-amino-3-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate
CID 68977925
tert-Butyl [1-(4-amino-3-fluorophenyl)pyrrolidin-3-yl]methylcarbamate
CID 68977926
tert-Butyl (R)-[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methylcarbamate
CID 68988249
tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate
CID 68988251
tert-butyl N-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)pyrrolidin-3-yl]ethyl]carbamate
CID 69106552

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3R,4S)-1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3R,4S)-1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]carbamate (CID 58748306) is tert-butyl N-[[(3R,4S)-1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3R,4S)-1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3R,4S)-1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1CN(C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@H]1C(F)(F)F.
What is the InChIKey of tert-butyl N-[[(3R,4S)-1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is WKVBGGASYPFAGW-GDBMZVCRSA-N. The full InChI is InChI=1S/C23H26F4N4O4/c1-22(2,3)35-21(34)28-11-14-12-30(13-16(14)23(25,26)27)20(33)29-18-8-7-15(10-17(18)24)31-9-5-4-6-19(31)32/h4-10,14,16H,11-13H2,1-3H3,(H,28,34)(H,29,33)/t14-,16-/m1/s1.
What are the key properties of tert-butyl N-[[(3R,4S)-1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3R,4S)-1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 498.48 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3R,4S)-1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 58748306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).