tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C26H27F4N3O3S — CID 90430127

IUPACtert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@H](C#N)Cc1ccc(-c2ccc(C(F)(F)F)s2)cc1F
InChIInChI=1S/C26H27F4N3O3S/c1-25(2,3)36-24(35)33-18-7-6-16(11-18)22(33)23(34)32-17(13-31)10-14-4-5-15(12-19(14)27)20-8-9-21(37-20)26(28,29)30/h4-5,8-9,12,16-18,22H,6-7,10-11H2,1-3H3,(H,32,34)/t16-,17-,18+,22-/m0/s1
InChIKeyIGUGKXXSJXXXKR-AYMMHLMVSA-N
MW537.58 g/mol
LogP5.91
Rot. Bonds5

About tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90430127) has the molecular formula C26H27F4N3O3S and a molecular weight of 537.58 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID90430127
Molecular FormulaC26H27F4N3O3S
Molecular Weight537.58 g/mol
Exact Mass537.17
IUPAC Nametert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@H](C#N)Cc1ccc(-c2ccc(C(F)(F)F)s2)cc1F
InChIInChI=1S/C26H27F4N3O3S/c1-25(2,3)36-24(35)33-18-7-6-16(11-18)22(33)23(34)32-17(13-31)10-14-4-5-15(12-19(14)27)20-8-9-21(37-20)26(28,29)30/h4-5,8-9,12,16-18,22H,6-7,10-11H2,1-3H3,(H,32,34)/t16-,17-,18+,22-/m0/s1
InChIKeyIGUGKXXSJXXXKR-AYMMHLMVSA-N
XLogP5.91
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.58
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 90430127) is tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@H](C#N)Cc1ccc(-c2ccc(C(F)(F)F)s2)cc1F.
What is the InChIKey of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is IGUGKXXSJXXXKR-AYMMHLMVSA-N. The full InChI is InChI=1S/C26H27F4N3O3S/c1-25(2,3)36-24(35)33-18-7-6-16(11-18)22(33)23(34)32-17(13-31)10-14-4-5-15(12-19(14)27)20-8-9-21(37-20)26(28,29)30/h4-5,8-9,12,16-18,22H,6-7,10-11H2,1-3H3,(H,32,34)/t16-,17-,18+,22-/m0/s1.
What are the key properties of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 537.58 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90430127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).