tert-butyl 3-fluoro-3-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]azetidine-1-carboxylate

C27H29F4N5O4S — CID 134328333

IUPACtert-butyl 3-fluoro-3-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]azetidine-1-carboxylate
SMILESCc1cnc(-c2cc(OCC3(F)CN(C(=O)OC(C)(C)C)C3)cc(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)c2)s1
InChIInChI=1S/C27H29F4N5O4S/c1-15-9-32-22(41-15)18-6-17(21(37)35-16(2)19-10-33-23(34-11-19)27(29,30)31)7-20(8-18)39-14-26(28)12-36(13-26)24(38)40-25(3,4)5/h6-11,16H,12-14H2,1-5H3,(H,35,37)
InChIKeyQOHYNCZRNLTLFU-UHFFFAOYSA-N
MW595.62 g/mol
LogP5.76
Rot. Bonds7

About tert-butyl 3-fluoro-3-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]azetidine-1-carboxylate

tert-butyl 3-fluoro-3-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]azetidine-1-carboxylate (PubChem CID 134328333) has the molecular formula C27H29F4N5O4S and a molecular weight of 595.62 g/mol. Its IUPAC name is tert-butyl 3-fluoro-3-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-3-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]azetidine-1-carboxylate
PubChem CID134328333
Molecular FormulaC27H29F4N5O4S
Molecular Weight595.62 g/mol
Exact Mass595.19
IUPAC Nametert-butyl 3-fluoro-3-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]azetidine-1-carboxylate
SMILESCc1cnc(-c2cc(OCC3(F)CN(C(=O)OC(C)(C)C)C3)cc(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)c2)s1
InChIInChI=1S/C27H29F4N5O4S/c1-15-9-32-22(41-15)18-6-17(21(37)35-16(2)19-10-33-23(34-11-19)27(29,30)31)7-20(8-18)39-14-26(28)12-36(13-26)24(38)40-25(3,4)5/h6-11,16H,12-14H2,1-5H3,(H,35,37)
InChIKeyQOHYNCZRNLTLFU-UHFFFAOYSA-N
XLogP5.76
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.62
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-fluoro-3-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-3-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-3-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]azetidine-1-carboxylate (CID 134328333) is tert-butyl 3-fluoro-3-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-3-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-3-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]azetidine-1-carboxylate is Cc1cnc(-c2cc(OCC3(F)CN(C(=O)OC(C)(C)C)C3)cc(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)c2)s1.
What is the InChIKey of tert-butyl 3-fluoro-3-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]azetidine-1-carboxylate?
The InChIKey is QOHYNCZRNLTLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N5O4S/c1-15-9-32-22(41-15)18-6-17(21(37)35-16(2)19-10-33-23(34-11-19)27(29,30)31)7-20(8-18)39-14-26(28)12-36(13-26)24(38)40-25(3,4)5/h6-11,16H,12-14H2,1-5H3,(H,35,37).
What are the key properties of tert-butyl 3-fluoro-3-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]azetidine-1-carboxylate?
tert-butyl 3-fluoro-3-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]azetidine-1-carboxylate has a molecular weight of 595.62 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-3-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 134328333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).