tert-butyl (3S,5R)-4-[6-[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hexyl]-3,5-dimethylpiperazine-1-carboxylate

C40H55F3N4O4 — CID 153467052

IUPACtert-butyl (3S,5R)-4-[6-[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hexyl]-3,5-dimethylpiperazine-1-carboxylate
SMILES[C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(CCCCCCN4[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]4C)cc3)C2(C)C)cc1C(F)(F)F
InChIInChI=1S/C40H55F3N4O4/c1-26-24-46(36(49)51-37(3,4)5)25-27(2)47(26)22-14-12-11-13-15-28-16-18-29(19-17-28)33(48)45-34-38(6,7)35(39(34,8)9)50-30-20-21-32(44-10)31(23-30)40(41,42)43/h16-21,23,26-27,34-35H,11-15,22,24-25H2,1-9H3,(H,45,48)/t26-,27+,34?,35?
InChIKeyUMNNXLPYUMTQRO-GHFJEWJFSA-N
MW712.90 g/mol
LogP9.30
Rot. Bonds11

About tert-butyl (3S,5R)-4-[6-[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hexyl]-3,5-dimethylpiperazine-1-carboxylate

tert-butyl (3S,5R)-4-[6-[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hexyl]-3,5-dimethylpiperazine-1-carboxylate (PubChem CID 153467052) has the molecular formula C40H55F3N4O4 and a molecular weight of 712.90 g/mol. Its IUPAC name is tert-butyl (3S,5R)-4-[6-[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hexyl]-3,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-4-[6-[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hexyl]-3,5-dimethylpiperazine-1-carboxylate
PubChem CID153467052
Molecular FormulaC40H55F3N4O4
Molecular Weight712.90 g/mol
Exact Mass712.42
IUPAC Nametert-butyl (3S,5R)-4-[6-[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hexyl]-3,5-dimethylpiperazine-1-carboxylate
SMILES[C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(CCCCCCN4[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]4C)cc3)C2(C)C)cc1C(F)(F)F
InChIInChI=1S/C40H55F3N4O4/c1-26-24-46(36(49)51-37(3,4)5)25-27(2)47(26)22-14-12-11-13-15-28-16-18-29(19-17-28)33(48)45-34-38(6,7)35(39(34,8)9)50-30-20-21-32(44-10)31(23-30)40(41,42)43/h16-21,23,26-27,34-35H,11-15,22,24-25H2,1-9H3,(H,45,48)/t26-,27+,34?,35?
InChIKeyUMNNXLPYUMTQRO-GHFJEWJFSA-N
XLogP9.30
TPSA75.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.90
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze tert-butyl (3S,5R)-4-[6-[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hexyl]-3,5-dimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S,5R)-4-[2-(4-methoxycarbonylphenyl)ethyl]-3,5-dimethylpiperazine-1-carboxylate
CID 134413669
tert-butyl 4-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 140860675
tert-butyl 2-[6-[4-[[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hex-5-ynoxy]acetate
CID 167417477
tert-butyl (3S,5R)-4-[2-[4-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]ethyl]-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3R,5S)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3R,5S)-4-[2-(4-methoxycarbonylphenyl)ethyl]-3,5-dimethylpiperazine-1-carboxylate;3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutan-1-amine;4-[2-[(2S,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]benzoic acid;[4-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethyl]phenyl]methanol;2-(4-methoxycarbonylphenyl)acetic acid;methyl 4-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethyl]benzoate
CID 157082123
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(5-hydroxypentyl)triazol-1-yl]benzamide
CID 140860999
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]hexyl]benzamide
CID 153467073
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-pent-4-ynylpiperazin-1-yl)benzamide
CID 170666610
tert-butyl 4-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]piperidin-1-yl]piperidine-1-carboxylate
CID 134413861
tert-butyl 4-[[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 162688902
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(3-methoxypropyl)triazol-1-yl]benzamide
CID 153467079
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-fluoro-4-methylbenzamide
CID 170513653
2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-(trifluoromethyl)phenyl]acetic acid
CID 18700142

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-4-[6-[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hexyl]-3,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-4-[6-[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hexyl]-3,5-dimethylpiperazine-1-carboxylate (CID 153467052) is tert-butyl (3S,5R)-4-[6-[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hexyl]-3,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-4-[6-[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hexyl]-3,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-4-[6-[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hexyl]-3,5-dimethylpiperazine-1-carboxylate is [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(CCCCCCN4[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]4C)cc3)C2(C)C)cc1C(F)(F)F.
What is the InChIKey of tert-butyl (3S,5R)-4-[6-[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hexyl]-3,5-dimethylpiperazine-1-carboxylate?
The InChIKey is UMNNXLPYUMTQRO-GHFJEWJFSA-N. The full InChI is InChI=1S/C40H55F3N4O4/c1-26-24-46(36(49)51-37(3,4)5)25-27(2)47(26)22-14-12-11-13-15-28-16-18-29(19-17-28)33(48)45-34-38(6,7)35(39(34,8)9)50-30-20-21-32(44-10)31(23-30)40(41,42)43/h16-21,23,26-27,34-35H,11-15,22,24-25H2,1-9H3,(H,45,48)/t26-,27+,34?,35?.
What are the key properties of tert-butyl (3S,5R)-4-[6-[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hexyl]-3,5-dimethylpiperazine-1-carboxylate?
tert-butyl (3S,5R)-4-[6-[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hexyl]-3,5-dimethylpiperazine-1-carboxylate has a molecular weight of 712.90 g/mol, XLogP of 9.30, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-4-[6-[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hexyl]-3,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 153467052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).