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

C30H42FN7O4 — CID 142544396

IUPACtert-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
SMILESCC(C)c1cccc(OCc2nnc([C@@H]3CC[C@@H](n4cc(C5(F)CCN(C(=O)OC(C)(C)C)CC5)nn4)CO3)n2C)c1
InChIInChI=1S/C30H42FN7O4/c1-20(2)21-8-7-9-23(16-21)40-19-26-33-34-27(36(26)6)24-11-10-22(18-41-24)38-17-25(32-35-38)30(31)12-14-37(15-13-30)28(39)42-29(3,4)5/h7-9,16-17,20,22,24H,10-15,18-19H2,1-6H3/t22-,24+/m1/s1
InChIKeyWMKQSWGUYCBCEI-VWNXMTODSA-N
MW583.71 g/mol
LogP5.40
Rot. Bonds7

About 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

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 (PubChem CID 142544396) has the molecular formula C30H42FN7O4 and a molecular weight of 583.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID142544396
Molecular FormulaC30H42FN7O4
Molecular Weight583.71 g/mol
Exact Mass583.33
IUPAC Nametert-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
SMILESCC(C)c1cccc(OCc2nnc([C@@H]3CC[C@@H](n4cc(C5(F)CCN(C(=O)OC(C)(C)C)CC5)nn4)CO3)n2C)c1
InChIInChI=1S/C30H42FN7O4/c1-20(2)21-8-7-9-23(16-21)40-19-26-33-34-27(36(26)6)24-11-10-22(18-41-24)38-17-25(32-35-38)30(31)12-14-37(15-13-30)28(39)42-29(3,4)5/h7-9,16-17,20,22,24H,10-15,18-19H2,1-6H3/t22-,24+/m1/s1
InChIKeyWMKQSWGUYCBCEI-VWNXMTODSA-N
XLogP5.40
TPSA109.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.71
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-[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-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]carbamate
CID 138484984
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
tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 59526855
5-(azetidin-1-ylmethyl)-2-[4-[4-methyl-5-[(3-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]-3H-isoindol-1-one
CID 138481221
tert-butyl 4-[2-(3-fluorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68861742
tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate
CID 151484896
tert-butyl 4-[3-[(1R)-1-hydroxyethyl]phenoxy]piperidine-1-carboxylate
CID 124636293
tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate
CID 58790148
tert-butyl 4-fluoro-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 69455005

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cccc(OCc2nnc([C@@H]3CC[C@@H](n4cc(C5(F)CCN(C(=O)OC(C)(C)C)CC5)nn4)CO3)n2C)c1.
What is the InChIKey of 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?
The InChIKey is WMKQSWGUYCBCEI-VWNXMTODSA-N. The full InChI is InChI=1S/C30H42FN7O4/c1-20(2)21-8-7-9-23(16-21)40-19-26-33-34-27(36(26)6)24-11-10-22(18-41-24)38-17-25(32-35-38)30(31)12-14-37(15-13-30)28(39)42-29(3,4)5/h7-9,16-17,20,22,24H,10-15,18-19H2,1-6H3/t22-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 583.71 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142544396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).