tert-butyl 4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-isocyanomethyl]piperazine-1-carboxylate;methyl 2-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-piperazin-1-ylacetate

C40H51F2N9O4 — CID 159783880

IUPACtert-butyl 4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-isocyanomethyl]piperazine-1-carboxylate;methyl 2-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-piperazin-1-ylacetate
SMILESCOC(=O)C(c1cncn1[C@H](C)c1ccc(F)cc1)N1CCNCC1.[C-]#[N+]C(c1cncn1[C@H](C)c1ccc(F)cc1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H28FN5O2.C18H23FN4O2/c1-16(17-6-8-18(23)9-7-17)28-15-25-14-19(28)20(24-5)26-10-12-27(13-11-26)21(29)30-22(2,3)4;1-13(14-3-5-15(19)6-4-14)23-12-21-11-16(23)17(18(24)25-2)22-9-7-20-8-10-22/h6-9,14-16,20H,10-13H2,1-4H3;3-6,11-13,17,20H,7-10H2,1-2H3/t16-,20?;13-,17?/m11/s1
InChIKeyNHSAITPZXXXNOS-HYRXVWQNSA-N
MW759.90 g/mol
LogP5.85
Rot. Bonds9

About tert-butyl 4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-isocyanomethyl]piperazine-1-carboxylate;methyl 2-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-piperazin-1-ylacetate

tert-butyl 4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-isocyanomethyl]piperazine-1-carboxylate;methyl 2-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-piperazin-1-ylacetate (PubChem CID 159783880) has the molecular formula C40H51F2N9O4 and a molecular weight of 759.90 g/mol. Its IUPAC name is tert-butyl 4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-isocyanomethyl]piperazine-1-carboxylate;methyl 2-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-piperazin-1-ylacetate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-isocyanomethyl]piperazine-1-carboxylate;methyl 2-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-piperazin-1-ylacetate
PubChem CID159783880
Molecular FormulaC40H51F2N9O4
Molecular Weight759.90 g/mol
Exact Mass759.40
IUPAC Nametert-butyl 4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-isocyanomethyl]piperazine-1-carboxylate;methyl 2-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-piperazin-1-ylacetate
SMILESCOC(=O)C(c1cncn1[C@H](C)c1ccc(F)cc1)N1CCNCC1.[C-]#[N+]C(c1cncn1[C@H](C)c1ccc(F)cc1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H28FN5O2.C18H23FN4O2/c1-16(17-6-8-18(23)9-7-17)28-15-25-14-19(28)20(24-5)26-10-12-27(13-11-26)21(29)30-22(2,3)4;1-13(14-3-5-15(19)6-4-14)23-12-21-11-16(23)17(18(24)25-2)22-9-7-20-8-10-22/h6-9,14-16,20H,10-13H2,1-4H3;3-6,11-13,17,20H,7-10H2,1-2H3/t16-,20?;13-,17?/m11/s1
InChIKeyNHSAITPZXXXNOS-HYRXVWQNSA-N
XLogP5.85
TPSA114.35 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.90
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate
CID 123233975
tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate
CID 123915403
sodium;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-methoxypropyl]piperazine-1-carboxylate;hydride;iodomethane
CID 160946459
tert-butyl 6-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 118230757
tert-butyl 4-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine-1-carboxylate;1-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine;methane
CID 162126740
tert-butyl 4-[1-(4-fluorophenyl)-2-(4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 171716497
tert-butyl 4-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3-oxo-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 123664803
tert-butyl 4-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 159113943
tert-butyl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;dichloromethane;1-(dipyridin-3-ylmethyl)piperazine
CID 157457132
(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 7009980
tert-butyl 4-[(4-fluorophenyl)-hydroxymethyl]-4-isocyanopiperidine-1-carboxylate
CID 59367875
[5,5-bis(4-fluorophenyl)-2-hydroxy-3-methylpentan-2-yl] piperazine-1-carboxylate
CID 153384474

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-isocyanomethyl]piperazine-1-carboxylate;methyl 2-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-piperazin-1-ylacetate?
The IUPAC name of tert-butyl 4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-isocyanomethyl]piperazine-1-carboxylate;methyl 2-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-piperazin-1-ylacetate (CID 159783880) is tert-butyl 4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-isocyanomethyl]piperazine-1-carboxylate;methyl 2-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-piperazin-1-ylacetate.
What is the SMILES notation for tert-butyl 4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-isocyanomethyl]piperazine-1-carboxylate;methyl 2-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-piperazin-1-ylacetate?
The canonical SMILES for tert-butyl 4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-isocyanomethyl]piperazine-1-carboxylate;methyl 2-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-piperazin-1-ylacetate is COC(=O)C(c1cncn1[C@H](C)c1ccc(F)cc1)N1CCNCC1.[C-]#[N+]C(c1cncn1[C@H](C)c1ccc(F)cc1)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-isocyanomethyl]piperazine-1-carboxylate;methyl 2-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-piperazin-1-ylacetate?
The InChIKey is NHSAITPZXXXNOS-HYRXVWQNSA-N. The full InChI is InChI=1S/C22H28FN5O2.C18H23FN4O2/c1-16(17-6-8-18(23)9-7-17)28-15-25-14-19(28)20(24-5)26-10-12-27(13-11-26)21(29)30-22(2,3)4;1-13(14-3-5-15(19)6-4-14)23-12-21-11-16(23)17(18(24)25-2)22-9-7-20-8-10-22/h6-9,14-16,20H,10-13H2,1-4H3;3-6,11-13,17,20H,7-10H2,1-2H3/t16-,20?;13-,17?/m11/s1.
What are the key properties of tert-butyl 4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-isocyanomethyl]piperazine-1-carboxylate;methyl 2-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-piperazin-1-ylacetate?
tert-butyl 4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-isocyanomethyl]piperazine-1-carboxylate;methyl 2-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-piperazin-1-ylacetate has a molecular weight of 759.90 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-isocyanomethyl]piperazine-1-carboxylate;methyl 2-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-piperazin-1-ylacetate is sourced from PubChem (CID 159783880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).