benzyl 4-[4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-fluorophenoxy]piperidine-1-carboxylate

C40H33F3N6O4S — CID 58236827

IUPACbenzyl 4-[4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-fluorophenoxy]piperidine-1-carboxylate
SMILESCc1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(OC4CCN(C(=O)OCc5ccccc5)CC4)c(F)c3)n2)s1
InChIInChI=1S/C40H33F3N6O4S/c1-24-45-36(26-9-5-10-27(21-26)46-38(50)35-30(41)11-6-12-31(35)42)37(54-24)33-15-18-44-39(48-33)47-28-13-14-34(32(43)22-28)53-29-16-19-49(20-17-29)40(51)52-23-25-7-3-2-4-8-25/h2-15,18,21-22,29H,16-17,19-20,23H2,1H3,(H,46,50)(H,44,47,48)
InChIKeyRBFSXOFAEJTKQB-UHFFFAOYSA-N
MW750.80 g/mol
LogP9.17
Rot. Bonds10

About benzyl 4-[4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-fluorophenoxy]piperidine-1-carboxylate

benzyl 4-[4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-fluorophenoxy]piperidine-1-carboxylate (PubChem CID 58236827) has the molecular formula C40H33F3N6O4S and a molecular weight of 750.80 g/mol. Its IUPAC name is benzyl 4-[4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-fluorophenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-fluorophenoxy]piperidine-1-carboxylate
PubChem CID58236827
Molecular FormulaC40H33F3N6O4S
Molecular Weight750.80 g/mol
Exact Mass750.22
IUPAC Namebenzyl 4-[4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-fluorophenoxy]piperidine-1-carboxylate
SMILESCc1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(OC4CCN(C(=O)OCc5ccccc5)CC4)c(F)c3)n2)s1
InChIInChI=1S/C40H33F3N6O4S/c1-24-45-36(26-9-5-10-27(21-26)46-38(50)35-30(41)11-6-12-31(35)42)37(54-24)33-15-18-44-39(48-33)47-28-13-14-34(32(43)22-28)53-29-16-19-49(20-17-29)40(51)52-23-25-7-3-2-4-8-25/h2-15,18,21-22,29H,16-17,19-20,23H2,1H3,(H,46,50)(H,44,47,48)
InChIKeyRBFSXOFAEJTKQB-UHFFFAOYSA-N
XLogP9.17
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.80
LogP ≤ 59.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl 4-[4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-fluorophenoxy]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-fluorophenoxy]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-fluorophenoxy]piperidine-1-carboxylate (CID 58236827) is benzyl 4-[4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-fluorophenoxy]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-fluorophenoxy]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-fluorophenoxy]piperidine-1-carboxylate is Cc1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(OC4CCN(C(=O)OCc5ccccc5)CC4)c(F)c3)n2)s1.
What is the InChIKey of benzyl 4-[4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-fluorophenoxy]piperidine-1-carboxylate?
The InChIKey is RBFSXOFAEJTKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33F3N6O4S/c1-24-45-36(26-9-5-10-27(21-26)46-38(50)35-30(41)11-6-12-31(35)42)37(54-24)33-15-18-44-39(48-33)47-28-13-14-34(32(43)22-28)53-29-16-19-49(20-17-29)40(51)52-23-25-7-3-2-4-8-25/h2-15,18,21-22,29H,16-17,19-20,23H2,1H3,(H,46,50)(H,44,47,48).
What are the key properties of benzyl 4-[4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-fluorophenoxy]piperidine-1-carboxylate?
benzyl 4-[4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-fluorophenoxy]piperidine-1-carboxylate has a molecular weight of 750.80 g/mol, XLogP of 9.17, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[[4-[4-[3-[(2,6-difluorobenzoyl)amino]phenyl]-2-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-fluorophenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 58236827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).