tert-butyl (2S,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate

C22H23ClF4N4O3 — CID 118019814

IUPACtert-butyl (2S,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)c(Cl)cn1
InChIInChI=1S/C22H23ClF4N4O3/c1-21(2,3)34-20(33)31-11-13(24)6-17(31)19(32)30-9-14-7-15(16(23)10-28-14)12-4-5-18(29-8-12)22(25,26)27/h4-5,7-8,10,13,17H,6,9,11H2,1-3H3,(H,30,32)/t13-,17+/m1/s1
InChIKeyAVQSJMGYYCBKFW-DYVFJYSZSA-N
MW502.90 g/mol
LogP4.78
Rot. Bonds4

About tert-butyl (2S,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 118019814) has the molecular formula C22H23ClF4N4O3 and a molecular weight of 502.90 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID118019814
Molecular FormulaC22H23ClF4N4O3
Molecular Weight502.90 g/mol
Exact Mass502.14
IUPAC Nametert-butyl (2S,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)c(Cl)cn1
InChIInChI=1S/C22H23ClF4N4O3/c1-21(2,3)34-20(33)31-11-13(24)6-17(31)19(32)30-9-14-7-15(16(23)10-28-14)12-4-5-18(29-8-12)22(25,26)27/h4-5,7-8,10,13,17H,6,9,11H2,1-3H3,(H,30,32)/t13-,17+/m1/s1
InChIKeyAVQSJMGYYCBKFW-DYVFJYSZSA-N
XLogP4.78
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.90
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate (CID 118019814) is tert-butyl (2S,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)c(Cl)cn1.
What is the InChIKey of tert-butyl (2S,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is AVQSJMGYYCBKFW-DYVFJYSZSA-N. The full InChI is InChI=1S/C22H23ClF4N4O3/c1-21(2,3)34-20(33)31-11-13(24)6-17(31)19(32)30-9-14-7-15(16(23)10-28-14)12-4-5-18(29-8-12)22(25,26)27/h4-5,7-8,10,13,17H,6,9,11H2,1-3H3,(H,30,32)/t13-,17+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 502.90 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 118019814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).