tert-butyl N-[(3R,6S)-6-[[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]oxan-3-yl]carbamate

C28H32F3N5O5 — CID 138481224

IUPACtert-butyl N-[(3R,6S)-6-[[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]oxan-3-yl]carbamate
SMILESCn1c(COc2cccc(C(F)(F)F)c2)nnc1-c1ccc(NC(=O)[C@@H]2CC[C@@H](NC(=O)OC(C)(C)C)CO2)cc1
InChIInChI=1S/C28H32F3N5O5/c1-27(2,3)41-26(38)33-20-12-13-22(40-15-20)25(37)32-19-10-8-17(9-11-19)24-35-34-23(36(24)4)16-39-21-7-5-6-18(14-21)28(29,30)31/h5-11,14,20,22H,12-13,15-16H2,1-4H3,(H,32,37)(H,33,38)/t20-,22+/m1/s1
InChIKeyAZDQMJXKPCBVCI-IRLDBZIGSA-N
MW575.59 g/mol
LogP5.09
Rot. Bonds7

About tert-butyl N-[(3R,6S)-6-[[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]oxan-3-yl]carbamate

tert-butyl N-[(3R,6S)-6-[[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]oxan-3-yl]carbamate (PubChem CID 138481224) has the molecular formula C28H32F3N5O5 and a molecular weight of 575.59 g/mol. Its IUPAC name is tert-butyl N-[(3R,6S)-6-[[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6S)-6-[[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]oxan-3-yl]carbamate
PubChem CID138481224
Molecular FormulaC28H32F3N5O5
Molecular Weight575.59 g/mol
Exact Mass575.24
IUPAC Nametert-butyl N-[(3R,6S)-6-[[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]oxan-3-yl]carbamate
SMILESCn1c(COc2cccc(C(F)(F)F)c2)nnc1-c1ccc(NC(=O)[C@@H]2CC[C@@H](NC(=O)OC(C)(C)C)CO2)cc1
InChIInChI=1S/C28H32F3N5O5/c1-27(2,3)41-26(38)33-20-12-13-22(40-15-20)25(37)32-19-10-8-17(9-11-19)24-35-34-23(36(24)4)16-39-21-7-5-6-18(14-21)28(29,30)31/h5-11,14,20,22H,12-13,15-16H2,1-4H3,(H,32,37)(H,33,38)/t20-,22+/m1/s1
InChIKeyAZDQMJXKPCBVCI-IRLDBZIGSA-N
XLogP5.09
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.59
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(3R,6S)-6-[[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]oxan-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl 4-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]triazol-4-yl]piperidine-1-carboxylate
CID 142544472
4-[(3-hydroxyazetidin-1-yl)methyl]-N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]benzamide
CID 138474198
tert-butyl N-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]carbamate
CID 138484984
N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 138481256
tert-butyl N-[(3R,6S)-6-[1-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]oxan-3-yl]carbamate
CID 154628096
tert-butyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethyl]cyclohexyl]carbamate
CID 68902335
2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 21164268
N-(4-chlorophenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21164269
N-(4-acetylphenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17304223
N-(3,4-dimethylphenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21164310
tert-butyl N-[3-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-6a-yl]carbamate
CID 138484968
tert-butyl N-[2-[[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]methoxy]ethyl]carbamate
CID 155261057

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6S)-6-[[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6S)-6-[[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]oxan-3-yl]carbamate (CID 138481224) is tert-butyl N-[(3R,6S)-6-[[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6S)-6-[[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6S)-6-[[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]oxan-3-yl]carbamate is Cn1c(COc2cccc(C(F)(F)F)c2)nnc1-c1ccc(NC(=O)[C@@H]2CC[C@@H](NC(=O)OC(C)(C)C)CO2)cc1.
What is the InChIKey of tert-butyl N-[(3R,6S)-6-[[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]oxan-3-yl]carbamate?
The InChIKey is AZDQMJXKPCBVCI-IRLDBZIGSA-N. The full InChI is InChI=1S/C28H32F3N5O5/c1-27(2,3)41-26(38)33-20-12-13-22(40-15-20)25(37)32-19-10-8-17(9-11-19)24-35-34-23(36(24)4)16-39-21-7-5-6-18(14-21)28(29,30)31/h5-11,14,20,22H,12-13,15-16H2,1-4H3,(H,32,37)(H,33,38)/t20-,22+/m1/s1.
What are the key properties of tert-butyl N-[(3R,6S)-6-[[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]oxan-3-yl]carbamate?
tert-butyl N-[(3R,6S)-6-[[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]oxan-3-yl]carbamate has a molecular weight of 575.59 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,6S)-6-[[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]oxan-3-yl]carbamate is sourced from PubChem (CID 138481224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).