tert-butyl N-[[2-[(3R,5S)-4-[[1-[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-6-fluorophenyl]methyl]carbamate

C32H39F3N6O3 — CID 166354702

IUPACtert-butyl N-[[2-[(3R,5S)-4-[[1-[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-6-fluorophenyl]methyl]carbamate
SMILESC[C@@H]1CN(C(=O)c2cccc(F)c2CNC(=O)OC(C)(C)C)C[C@H](C)N1Cc1cn([C@@H]2CCCc3c(F)cc(F)cc32)nn1
InChIInChI=1S/C32H39F3N6O3/c1-19-15-39(30(42)24-9-6-10-27(34)26(24)14-36-31(43)44-32(3,4)5)16-20(2)40(19)17-22-18-41(38-37-22)29-11-7-8-23-25(29)12-21(33)13-28(23)35/h6,9-10,12-13,18-20,29H,7-8,11,14-17H2,1-5H3,(H,36,43)/t19-,20+,29-/m1/s1
InChIKeyATROLTIDPSIUOI-WAPJKPAKSA-N
MW612.70 g/mol
LogP5.38
Rot. Bonds6

About tert-butyl N-[[2-[(3R,5S)-4-[[1-[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-6-fluorophenyl]methyl]carbamate

tert-butyl N-[[2-[(3R,5S)-4-[[1-[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-6-fluorophenyl]methyl]carbamate (PubChem CID 166354702) has the molecular formula C32H39F3N6O3 and a molecular weight of 612.70 g/mol. Its IUPAC name is tert-butyl N-[[2-[(3R,5S)-4-[[1-[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-6-fluorophenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[(3R,5S)-4-[[1-[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-6-fluorophenyl]methyl]carbamate
PubChem CID166354702
Molecular FormulaC32H39F3N6O3
Molecular Weight612.70 g/mol
Exact Mass612.30
IUPAC Nametert-butyl N-[[2-[(3R,5S)-4-[[1-[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-6-fluorophenyl]methyl]carbamate
SMILESC[C@@H]1CN(C(=O)c2cccc(F)c2CNC(=O)OC(C)(C)C)C[C@H](C)N1Cc1cn([C@@H]2CCCc3c(F)cc(F)cc32)nn1
InChIInChI=1S/C32H39F3N6O3/c1-19-15-39(30(42)24-9-6-10-27(34)26(24)14-36-31(43)44-32(3,4)5)16-20(2)40(19)17-22-18-41(38-37-22)29-11-7-8-23-25(29)12-21(33)13-28(23)35/h6,9-10,12-13,18-20,29H,7-8,11,14-17H2,1-5H3,(H,36,43)/t19-,20+,29-/m1/s1
InChIKeyATROLTIDPSIUOI-WAPJKPAKSA-N
XLogP5.38
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.70
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[2-[(3R,5S)-4-[[1-[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-6-fluorophenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
CID 134337615
tert-butyl (3S,5R)-4-[[1-[2-[[4-(4-fluorophenyl)cyclohex-3-en-1-yl]carbamoyl]-5-methylphenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate
CID 166352996
tert-butyl 2-[4-[(3R,5S)-4-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]-2-methylpropanoate
CID 167866694
1-[(2-tert-butyltetrazol-5-yl)methyl]-3-[(1S)-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 164633012
methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate
CID 178054633
tert-butyl N-[[(3R)-1-(2,6-difluorobenzoyl)piperidin-3-yl]methyl]carbamate
CID 97007691
tert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 71630780
tert-butyl N-[1-[N-[2-(2,6-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730149
tert-butyl N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543192
tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate
CID 134356549
tert-butyl N-[[1-[(3R,5S)-1-(4-phenylbutanoyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate
CID 71460901
[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-[(2R)-2-(3-methoxyphenyl)piperidin-1-yl]methanone
CID 26334855

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[(3R,5S)-4-[[1-[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-6-fluorophenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[(3R,5S)-4-[[1-[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-6-fluorophenyl]methyl]carbamate (CID 166354702) is tert-butyl N-[[2-[(3R,5S)-4-[[1-[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-6-fluorophenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[(3R,5S)-4-[[1-[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-6-fluorophenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[(3R,5S)-4-[[1-[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-6-fluorophenyl]methyl]carbamate is C[C@@H]1CN(C(=O)c2cccc(F)c2CNC(=O)OC(C)(C)C)C[C@H](C)N1Cc1cn([C@@H]2CCCc3c(F)cc(F)cc32)nn1.
What is the InChIKey of tert-butyl N-[[2-[(3R,5S)-4-[[1-[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-6-fluorophenyl]methyl]carbamate?
The InChIKey is ATROLTIDPSIUOI-WAPJKPAKSA-N. The full InChI is InChI=1S/C32H39F3N6O3/c1-19-15-39(30(42)24-9-6-10-27(34)26(24)14-36-31(43)44-32(3,4)5)16-20(2)40(19)17-22-18-41(38-37-22)29-11-7-8-23-25(29)12-21(33)13-28(23)35/h6,9-10,12-13,18-20,29H,7-8,11,14-17H2,1-5H3,(H,36,43)/t19-,20+,29-/m1/s1.
What are the key properties of tert-butyl N-[[2-[(3R,5S)-4-[[1-[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-6-fluorophenyl]methyl]carbamate?
tert-butyl N-[[2-[(3R,5S)-4-[[1-[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-6-fluorophenyl]methyl]carbamate has a molecular weight of 612.70 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[(3R,5S)-4-[[1-[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-6-fluorophenyl]methyl]carbamate is sourced from PubChem (CID 166354702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).