tert-butyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate

C27H28F4N6O3 — CID 86679720

IUPACtert-butyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NCc3cnc(-c4ccnc(C(F)(F)F)c4)c(F)c3)cn2)CC1
InChIInChI=1S/C27H28F4N6O3/c1-26(2,3)40-25(39)37-10-8-36(9-11-37)22-5-4-19(16-33-22)24(38)35-15-17-12-20(28)23(34-14-17)18-6-7-32-21(13-18)27(29,30)31/h4-7,12-14,16H,8-11,15H2,1-3H3,(H,35,38)
InChIKeyQVVPMHLGWGTNJC-UHFFFAOYSA-N
MW560.55 g/mol
LogP4.68
Rot. Bonds5

About tert-butyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 86679720) has the molecular formula C27H28F4N6O3 and a molecular weight of 560.55 g/mol. Its IUPAC name is tert-butyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID86679720
Molecular FormulaC27H28F4N6O3
Molecular Weight560.55 g/mol
Exact Mass560.22
IUPAC Nametert-butyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NCc3cnc(-c4ccnc(C(F)(F)F)c4)c(F)c3)cn2)CC1
InChIInChI=1S/C27H28F4N6O3/c1-26(2,3)40-25(39)37-10-8-36(9-11-37)22-5-4-19(16-33-22)24(38)35-15-17-12-20(28)23(34-14-17)18-6-7-32-21(13-18)27(29,30)31/h4-7,12-14,16H,8-11,15H2,1-3H3,(H,35,38)
InChIKeyQVVPMHLGWGTNJC-UHFFFAOYSA-N
XLogP4.68
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.55
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate (CID 86679720) is tert-butyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NCc3cnc(-c4ccnc(C(F)(F)F)c4)c(F)c3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is QVVPMHLGWGTNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N6O3/c1-26(2,3)40-25(39)37-10-8-36(9-11-37)22-5-4-19(16-33-22)24(38)35-15-17-12-20(28)23(34-14-17)18-6-7-32-21(13-18)27(29,30)31/h4-7,12-14,16H,8-11,15H2,1-3H3,(H,35,38).
What are the key properties of tert-butyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 560.55 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 86679720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).