tert-butyl N-[2-[[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-2-oxo-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]ethyl]carbamate

C20H24F5N3O3 — CID 177351469

IUPACtert-butyl N-[2-[[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-2-oxo-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]ethyl]carbamate
SMILESC[C@@H](NC(=O)C(NC(=O)OC(C)(C)C)C12CC(C(F)(F)F)(C1)C2)c1ncc(F)cc1F
InChIInChI=1S/C20H24F5N3O3/c1-10(13-12(22)5-11(21)6-26-13)27-15(29)14(28-16(30)31-17(2,3)4)18-7-19(8-18,9-18)20(23,24)25/h5-6,10,14H,7-9H2,1-4H3,(H,27,29)(H,28,30)/t10-,14?,18?,19?/m1/s1
InChIKeyFRUDVHMNOZFBDG-GGGFBXORSA-N
MW449.42 g/mol
LogP4.16
Rot. Bonds5

About tert-butyl N-[2-[[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-2-oxo-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]ethyl]carbamate

tert-butyl N-[2-[[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-2-oxo-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]ethyl]carbamate (PubChem CID 177351469) has the molecular formula C20H24F5N3O3 and a molecular weight of 449.42 g/mol. Its IUPAC name is tert-butyl N-[2-[[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-2-oxo-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-2-oxo-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]ethyl]carbamate
PubChem CID177351469
Molecular FormulaC20H24F5N3O3
Molecular Weight449.42 g/mol
Exact Mass449.17
IUPAC Nametert-butyl N-[2-[[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-2-oxo-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]ethyl]carbamate
SMILESC[C@@H](NC(=O)C(NC(=O)OC(C)(C)C)C12CC(C(F)(F)F)(C1)C2)c1ncc(F)cc1F
InChIInChI=1S/C20H24F5N3O3/c1-10(13-12(22)5-11(21)6-26-13)27-15(29)14(28-16(30)31-17(2,3)4)18-7-19(8-18,9-18)20(23,24)25/h5-6,10,14H,7-9H2,1-4H3,(H,27,29)(H,28,30)/t10-,14?,18?,19?/m1/s1
InChIKeyFRUDVHMNOZFBDG-GGGFBXORSA-N
XLogP4.16
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-[[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-2-oxo-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]ethyl]carbamate with MolForge

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Related Compounds

(2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 177352139
2-amino-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(3,3-dimethylcyclobutyl)acetamide
CID 177351576
2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetic acid
CID 77451850
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
tert-butyl N-[1-[2-(3,5-difluoro-2-pyridinyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]carbamate
CID 68714361
tert-butyl N-[1-(2-ethyl-3,5-difluorophenyl)ethyl]carbamate
CID 118337488
N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl)acetamide
CID 171496897
(2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2-oxospiro[1H-quinazoline-4,1'-cyclopropane]-3-yl)-4-hydroxy-4-methylpentanamide
CID 177351029
tert-butyl N-[2-(5-fluoropyrimidin-2-yl)propan-2-yl]carbamate
CID 167721913
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-5-methylpyrazin-2-yl]ethyl]carbamate
CID 155167221
tert-butyl N-[1-[3-(5-bromo-2-pyridinyl)-5-methylpyrazin-2-yl]ethyl]carbamate
CID 155167223

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-2-oxo-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-2-oxo-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]ethyl]carbamate (CID 177351469) is tert-butyl N-[2-[[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-2-oxo-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-2-oxo-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-2-oxo-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]ethyl]carbamate is C[C@@H](NC(=O)C(NC(=O)OC(C)(C)C)C12CC(C(F)(F)F)(C1)C2)c1ncc(F)cc1F.
What is the InChIKey of tert-butyl N-[2-[[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-2-oxo-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]ethyl]carbamate?
The InChIKey is FRUDVHMNOZFBDG-GGGFBXORSA-N. The full InChI is InChI=1S/C20H24F5N3O3/c1-10(13-12(22)5-11(21)6-26-13)27-15(29)14(28-16(30)31-17(2,3)4)18-7-19(8-18,9-18)20(23,24)25/h5-6,10,14H,7-9H2,1-4H3,(H,27,29)(H,28,30)/t10-,14?,18?,19?/m1/s1.
What are the key properties of tert-butyl N-[2-[[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-2-oxo-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]ethyl]carbamate?
tert-butyl N-[2-[[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-2-oxo-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]ethyl]carbamate has a molecular weight of 449.42 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-2-oxo-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]ethyl]carbamate is sourced from PubChem (CID 177351469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).