tert-butyl 4-[[(1S)-4-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate

C44H64F3N3O4 — CID 176886412

IUPACtert-butyl 4-[[(1S)-4-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate
SMILESCOc1ccc([C@]2(CCN(Cc3ccc(C4=CC[C@@H](CN5CCN(C(=O)OC(C)(C)C)CC5)CC4)cc3)CC(C)(C)C(F)(F)F)CCOC(C)(C)C2)cc1
InChIInChI=1S/C44H64F3N3O4/c1-40(2,3)54-39(51)50-26-24-48(25-27-50)29-33-9-13-35(14-10-33)36-15-11-34(12-16-36)30-49(32-41(4,5)44(45,46)47)23-21-43(22-28-53-42(6,7)31-43)37-17-19-38(52-8)20-18-37/h11-13,15-20,33H,9-10,14,21-32H2,1-8H3/t33-,43-/m1/s1
InChIKeyWXZLWOIOXVFVOL-GRPNCZNUSA-N
MW756.01 g/mol
LogP9.74
Rot. Bonds12

About tert-butyl 4-[[(1S)-4-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[(1S)-4-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate (PubChem CID 176886412) has the molecular formula C44H64F3N3O4 and a molecular weight of 756.01 g/mol. Its IUPAC name is tert-butyl 4-[[(1S)-4-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(1S)-4-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate
PubChem CID176886412
Molecular FormulaC44H64F3N3O4
Molecular Weight756.01 g/mol
Exact Mass755.48
IUPAC Nametert-butyl 4-[[(1S)-4-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate
SMILESCOc1ccc([C@]2(CCN(Cc3ccc(C4=CC[C@@H](CN5CCN(C(=O)OC(C)(C)C)CC5)CC4)cc3)CC(C)(C)C(F)(F)F)CCOC(C)(C)C2)cc1
InChIInChI=1S/C44H64F3N3O4/c1-40(2,3)54-39(51)50-26-24-48(25-27-50)29-33-9-13-35(14-10-33)36-15-11-34(12-16-36)30-49(32-41(4,5)44(45,46)47)23-21-43(22-28-53-42(6,7)31-43)37-17-19-38(52-8)20-18-37/h11-13,15-20,33H,9-10,14,21-32H2,1-8H3/t33-,43-/m1/s1
InChIKeyWXZLWOIOXVFVOL-GRPNCZNUSA-N
XLogP9.74
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.01
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[(1S)-4-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1S)-4-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(1S)-4-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate (CID 176886412) is tert-butyl 4-[[(1S)-4-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(1S)-4-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(1S)-4-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate is COc1ccc([C@]2(CCN(Cc3ccc(C4=CC[C@@H](CN5CCN(C(=O)OC(C)(C)C)CC5)CC4)cc3)CC(C)(C)C(F)(F)F)CCOC(C)(C)C2)cc1.
What is the InChIKey of tert-butyl 4-[[(1S)-4-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate?
The InChIKey is WXZLWOIOXVFVOL-GRPNCZNUSA-N. The full InChI is InChI=1S/C44H64F3N3O4/c1-40(2,3)54-39(51)50-26-24-48(25-27-50)29-33-9-13-35(14-10-33)36-15-11-34(12-16-36)30-49(32-41(4,5)44(45,46)47)23-21-43(22-28-53-42(6,7)31-43)37-17-19-38(52-8)20-18-37/h11-13,15-20,33H,9-10,14,21-32H2,1-8H3/t33-,43-/m1/s1.
What are the key properties of tert-butyl 4-[[(1S)-4-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[(1S)-4-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate has a molecular weight of 756.01 g/mol, XLogP of 9.74, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(1S)-4-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 176886412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).