tert-butyl (2S)-2-[[5-fluoro-6-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate

C22H27F7N4O4 — CID 126721893

IUPACtert-butyl (2S)-2-[[5-fluoro-6-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1nc(N2CC(F)(F)C(F)(F)C(F)(F)C2)c(F)cc1CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H27F7N4O4/c1-19(2,3)37-18(35)33-7-5-6-14(33)16(34)30-9-12-8-13(23)15(31-17(12)36-4)32-10-20(24,25)22(28,29)21(26,27)11-32/h8,14H,5-7,9-11H2,1-4H3,(H,30,34)/t14-/m0/s1
InChIKeyCSMGFIROLRYJPV-AWEZNQCLSA-N
MW544.47 g/mol
LogP3.97
Rot. Bonds5

About tert-butyl (2S)-2-[[5-fluoro-6-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[5-fluoro-6-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 126721893) has the molecular formula C22H27F7N4O4 and a molecular weight of 544.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-fluoro-6-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-fluoro-6-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID126721893
Molecular FormulaC22H27F7N4O4
Molecular Weight544.47 g/mol
Exact Mass544.19
IUPAC Nametert-butyl (2S)-2-[[5-fluoro-6-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1nc(N2CC(F)(F)C(F)(F)C(F)(F)C2)c(F)cc1CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H27F7N4O4/c1-19(2,3)37-18(35)33-7-5-6-14(33)16(34)30-9-12-8-13(23)15(31-17(12)36-4)32-10-20(24,25)22(28,29)21(26,27)11-32/h8,14H,5-7,9-11H2,1-4H3,(H,30,34)/t14-/m0/s1
InChIKeyCSMGFIROLRYJPV-AWEZNQCLSA-N
XLogP3.97
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[5-fluoro-6-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 126721892
tert-butyl (2S)-2-[[5-fluoro-2-methoxy-6-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propoxy]-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 126721614
N-[[5-fluoro-6-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 126721471
tert-butyl 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 110632203
tert-butyl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 4826015
tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 70053161
tert-butyl (2R)-2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 52855119
tert-butyl 2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 122262593
2-[[5-fluoro-2-methoxy-6-(oxan-4-ylidenemethyl)-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 126721588
tert-butyl 2-[(3-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 10544841
(2S)-N-[[6-(3,3-difluoropiperidin-1-yl)-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 126721946
tert-butyl 2-[(2-bromophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 69248323

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-fluoro-6-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[5-fluoro-6-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 126721893) is tert-butyl (2S)-2-[[5-fluoro-6-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[5-fluoro-6-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[5-fluoro-6-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate is COc1nc(N2CC(F)(F)C(F)(F)C(F)(F)C2)c(F)cc1CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[5-fluoro-6-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is CSMGFIROLRYJPV-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H27F7N4O4/c1-19(2,3)37-18(35)33-7-5-6-14(33)16(34)30-9-12-8-13(23)15(31-17(12)36-4)32-10-20(24,25)22(28,29)21(26,27)11-32/h8,14H,5-7,9-11H2,1-4H3,(H,30,34)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[5-fluoro-6-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[5-fluoro-6-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 544.47 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-fluoro-6-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 126721893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).