tert-butyl 4-fluoro-4-[1-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]piperidine-1-carboxylate

C29H40FN7O3 — CID 138484987

IUPACtert-butyl 4-fluoro-4-[1-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]piperidine-1-carboxylate
SMILESCc1cccc(OCc2nnc(C3CCC(n4cc(C5(F)CCN(C(=O)OC(C)(C)C)CC5)nn4)CC3)n2C)c1
InChIInChI=1S/C29H40FN7O3/c1-20-7-6-8-23(17-20)39-19-25-32-33-26(35(25)5)21-9-11-22(12-10-21)37-18-24(31-34-37)29(30)13-15-36(16-14-29)27(38)40-28(2,3)4/h6-8,17-18,21-22H,9-16,19H2,1-5H3
InChIKeyHAPBQEBKEQVUHW-UHFFFAOYSA-N
MW553.68 g/mol
LogP5.39
Rot. Bonds6

About tert-butyl 4-fluoro-4-[1-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]piperidine-1-carboxylate

tert-butyl 4-fluoro-4-[1-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]piperidine-1-carboxylate (PubChem CID 138484987) has the molecular formula C29H40FN7O3 and a molecular weight of 553.68 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-[1-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-[1-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]piperidine-1-carboxylate
PubChem CID138484987
Molecular FormulaC29H40FN7O3
Molecular Weight553.68 g/mol
Exact Mass553.32
IUPAC Nametert-butyl 4-fluoro-4-[1-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]piperidine-1-carboxylate
SMILESCc1cccc(OCc2nnc(C3CCC(n4cc(C5(F)CCN(C(=O)OC(C)(C)C)CC5)nn4)CC3)n2C)c1
InChIInChI=1S/C29H40FN7O3/c1-20-7-6-8-23(17-20)39-19-25-32-33-26(35(25)5)21-9-11-22(12-10-21)37-18-24(31-34-37)29(30)13-15-36(16-14-29)27(38)40-28(2,3)4/h6-8,17-18,21-22H,9-16,19H2,1-5H3
InChIKeyHAPBQEBKEQVUHW-UHFFFAOYSA-N
XLogP5.39
TPSA100.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.68
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-fluoro-4-[1-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-fluoro-4-[1-[(3R,6S)-6-[4-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]oxan-3-yl]triazol-4-yl]piperidine-1-carboxylate
CID 142544396
tert-butyl N-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]carbamate
CID 138484984
4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine
CID 138484982
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 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 110673124
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
3-[4-[1-[4-(azetidin-1-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
CID 142544473
tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 59526855
2-(3-methylphenoxy)-1-[4-(4-pyridin-2-yltriazol-1-yl)piperidin-1-yl]ethanone
CID 46990972
tert-butyl 4-(4-formyltriazol-1-yl)piperidine-1-carboxylate
CID 73013691
tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate
CID 151484896
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazole-4-carboxylic acid
CID 25219694

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-[1-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-4-[1-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]piperidine-1-carboxylate (CID 138484987) is tert-butyl 4-fluoro-4-[1-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-4-[1-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-4-[1-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]piperidine-1-carboxylate is Cc1cccc(OCc2nnc(C3CCC(n4cc(C5(F)CCN(C(=O)OC(C)(C)C)CC5)nn4)CC3)n2C)c1.
What is the InChIKey of tert-butyl 4-fluoro-4-[1-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]piperidine-1-carboxylate?
The InChIKey is HAPBQEBKEQVUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN7O3/c1-20-7-6-8-23(17-20)39-19-25-32-33-26(35(25)5)21-9-11-22(12-10-21)37-18-24(31-34-37)29(30)13-15-36(16-14-29)27(38)40-28(2,3)4/h6-8,17-18,21-22H,9-16,19H2,1-5H3.
What are the key properties of tert-butyl 4-fluoro-4-[1-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]piperidine-1-carboxylate?
tert-butyl 4-fluoro-4-[1-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]piperidine-1-carboxylate has a molecular weight of 553.68 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-4-[1-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 138484987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).