tert-butyl 3-[3-[(2-bromophenyl)methyl]azetidine-1-carbonyl]-3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]azetidine-1-carboxylate

C27H28BrClFN5O3 — CID 167980624

IUPACtert-butyl 3-[3-[(2-bromophenyl)methyl]azetidine-1-carbonyl]-3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)N2CC(Cc3ccccc3Br)C2)(n2cc(-c3ccc(Cl)c(F)c3)nn2)C1
InChIInChI=1S/C27H28BrClFN5O3/c1-26(2,3)38-25(37)34-15-27(16-34,35-14-23(31-32-35)19-8-9-21(29)22(30)11-19)24(36)33-12-17(13-33)10-18-6-4-5-7-20(18)28/h4-9,11,14,17H,10,12-13,15-16H2,1-3H3
InChIKeyTUNDASDQFOJFNQ-UHFFFAOYSA-N
MW604.91 g/mol
LogP5.15
Rot. Bonds5

About tert-butyl 3-[3-[(2-bromophenyl)methyl]azetidine-1-carbonyl]-3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[3-[(2-bromophenyl)methyl]azetidine-1-carbonyl]-3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]azetidine-1-carboxylate (PubChem CID 167980624) has the molecular formula C27H28BrClFN5O3 and a molecular weight of 604.91 g/mol. Its IUPAC name is tert-butyl 3-[3-[(2-bromophenyl)methyl]azetidine-1-carbonyl]-3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[(2-bromophenyl)methyl]azetidine-1-carbonyl]-3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]azetidine-1-carboxylate
PubChem CID167980624
Molecular FormulaC27H28BrClFN5O3
Molecular Weight604.91 g/mol
Exact Mass603.10
IUPAC Nametert-butyl 3-[3-[(2-bromophenyl)methyl]azetidine-1-carbonyl]-3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)N2CC(Cc3ccccc3Br)C2)(n2cc(-c3ccc(Cl)c(F)c3)nn2)C1
InChIInChI=1S/C27H28BrClFN5O3/c1-26(2,3)38-25(37)34-15-27(16-34,35-14-23(31-32-35)19-8-9-21(29)22(30)11-19)24(36)33-12-17(13-33)10-18-6-4-5-7-20(18)28/h4-9,11,14,17H,10,12-13,15-16H2,1-3H3
InChIKeyTUNDASDQFOJFNQ-UHFFFAOYSA-N
XLogP5.15
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.91
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[4-[(2,5-dichlorophenyl)methyl]piperidine-1-carbonyl]-4-[4-(3-fluoro-4-methoxyphenyl)triazol-1-yl]piperidine-1-carboxylate
CID 166346718
tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate
CID 156785826
tert-butyl 4-[4-(3,5-dichlorophenyl)triazol-1-yl]-4-[4-(3,4-dimethylphenoxy)piperidine-1-carbonyl]piperidine-1-carboxylate
CID 167898780
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
tert-butyl 6-(4-chloro-3-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 142586786
tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate
CID 155069109
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl 3-[(4-chloro-3-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103759201
tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate
CID 172992187
tert-butyl 3-(5-chloro-2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 169498666
tert-butyl 4-[4-(3,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidine-1-carboxylate
CID 67265131
tert-butyl 6-(3-chloro-4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 168920700

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[(2-bromophenyl)methyl]azetidine-1-carbonyl]-3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[(2-bromophenyl)methyl]azetidine-1-carbonyl]-3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]azetidine-1-carboxylate (CID 167980624) is tert-butyl 3-[3-[(2-bromophenyl)methyl]azetidine-1-carbonyl]-3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[(2-bromophenyl)methyl]azetidine-1-carbonyl]-3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[(2-bromophenyl)methyl]azetidine-1-carbonyl]-3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(=O)N2CC(Cc3ccccc3Br)C2)(n2cc(-c3ccc(Cl)c(F)c3)nn2)C1.
What is the InChIKey of tert-butyl 3-[3-[(2-bromophenyl)methyl]azetidine-1-carbonyl]-3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]azetidine-1-carboxylate?
The InChIKey is TUNDASDQFOJFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrClFN5O3/c1-26(2,3)38-25(37)34-15-27(16-34,35-14-23(31-32-35)19-8-9-21(29)22(30)11-19)24(36)33-12-17(13-33)10-18-6-4-5-7-20(18)28/h4-9,11,14,17H,10,12-13,15-16H2,1-3H3.
What are the key properties of tert-butyl 3-[3-[(2-bromophenyl)methyl]azetidine-1-carbonyl]-3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[3-[(2-bromophenyl)methyl]azetidine-1-carbonyl]-3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]azetidine-1-carboxylate has a molecular weight of 604.91 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[(2-bromophenyl)methyl]azetidine-1-carbonyl]-3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 167980624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).