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

C34H43FN6O3 — CID 166352996

IUPACtert-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
SMILESCc1ccc(C(=O)NC2CC=C(c3ccc(F)cc3)CC2)c(-n2cc(CN3[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]3C)nn2)c1
InChIInChI=1S/C34H43FN6O3/c1-22-7-16-30(32(42)36-28-14-10-26(11-15-28)25-8-12-27(35)13-9-25)31(17-22)41-21-29(37-38-41)20-40-23(2)18-39(19-24(40)3)33(43)44-34(4,5)6/h7-10,12-13,16-17,21,23-24,28H,11,14-15,18-20H2,1-6H3,(H,36,42)/t23-,24+,28?
InChIKeyZMTVIMUOIYOZHM-XUEDKKMFSA-N
MW602.76 g/mol
LogP5.91
Rot. Bonds6

About 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

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 (PubChem CID 166352996) has the molecular formula C34H43FN6O3 and a molecular weight of 602.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID166352996
Molecular FormulaC34H43FN6O3
Molecular Weight602.76 g/mol
Exact Mass602.34
IUPAC Nametert-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
SMILESCc1ccc(C(=O)NC2CC=C(c3ccc(F)cc3)CC2)c(-n2cc(CN3[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]3C)nn2)c1
InChIInChI=1S/C34H43FN6O3/c1-22-7-16-30(32(42)36-28-14-10-26(11-15-28)25-8-12-27(35)13-9-25)31(17-22)41-21-29(37-38-41)20-40-23(2)18-39(19-24(40)3)33(43)44-34(4,5)6/h7-10,12-13,16-17,21,23-24,28H,11,14-15,18-20H2,1-6H3,(H,36,42)/t23-,24+,28?
InChIKeyZMTVIMUOIYOZHM-XUEDKKMFSA-N
XLogP5.91
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.76
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

tert-butyl (3S,5R)-4-[[1-[2-[(3-bromophenyl)methyl-[(2-methylpyrazol-3-yl)methyl]carbamoyl]-5-methylphenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate
CID 166347328
tert-butyl 3-[(2-chloro-4-fluorobenzoyl)amino]azetidine-1-carboxylate
CID 146381024
tert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate
CID 171770663
tert-butyl 3-[(5-fluoro-2-methylphenyl)methylamino]azetidine-1-carboxylate
CID 103944140
tert-butyl (3S,5R)-4-[[1-[2-[3-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]phenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate
CID 166354079
tert-butyl (3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 175627860
tert-butyl 4-[[1-[2-[3-(3,4-difluoro-5-methoxyphenyl)piperidine-1-carbonyl]-5-methylphenyl]triazol-4-yl]methyl]piperidine-1-carboxylate
CID 166344933
methyl 2,6-difluoro-4-[4-[[(2R,6S)-4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-2,6-dimethylpiperazin-1-yl]methyl]triazol-1-yl]benzoate
CID 166347023
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
tert-butyl 4-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]piperidine-1-carboxylate
CID 52731094
tert-butyl 8-chloro-1-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 53476478
tert-butyl 4-[(2-amino-5-methylbenzoyl)amino]piperidine-1-carboxylate
CID 126455593

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(=O)NC2CC=C(c3ccc(F)cc3)CC2)c(-n2cc(CN3[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]3C)nn2)c1.
What is the InChIKey of 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?
The InChIKey is ZMTVIMUOIYOZHM-XUEDKKMFSA-N. The full InChI is InChI=1S/C34H43FN6O3/c1-22-7-16-30(32(42)36-28-14-10-26(11-15-28)25-8-12-27(35)13-9-25)31(17-22)41-21-29(37-38-41)20-40-23(2)18-39(19-24(40)3)33(43)44-34(4,5)6/h7-10,12-13,16-17,21,23-24,28H,11,14-15,18-20H2,1-6H3,(H,36,42)/t23-,24+,28?.
What are the key properties of 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?
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 has a molecular weight of 602.76 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166352996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).