tert-butyl N-[4-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboximidoyl]carbamate

C28H31FN6O4 — CID 173020048

IUPACtert-butyl N-[4-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N1CCN(c2cc(C(N)=O)nc(-c3ccc(Oc4ccc(F)cc4)cc3)c2)CC1
InChIInChI=1S/C28H31FN6O4/c1-28(2,3)39-27(37)33-26(31)35-14-12-34(13-15-35)20-16-23(32-24(17-20)25(30)36)18-4-8-21(9-5-18)38-22-10-6-19(29)7-11-22/h4-11,16-17H,12-15H2,1-3H3,(H2,30,36)(H2,31,33,37)
InChIKeyZHXODAFFWFRCLX-UHFFFAOYSA-N
MW534.59 g/mol
LogP4.36
Rot. Bonds5

About tert-butyl N-[4-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboximidoyl]carbamate

tert-butyl N-[4-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboximidoyl]carbamate (PubChem CID 173020048) has the molecular formula C28H31FN6O4 and a molecular weight of 534.59 g/mol. Its IUPAC name is tert-butyl N-[4-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboximidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboximidoyl]carbamate
PubChem CID173020048
Molecular FormulaC28H31FN6O4
Molecular Weight534.59 g/mol
Exact Mass534.24
IUPAC Nametert-butyl N-[4-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N1CCN(c2cc(C(N)=O)nc(-c3ccc(Oc4ccc(F)cc4)cc3)c2)CC1
InChIInChI=1S/C28H31FN6O4/c1-28(2,3)39-27(37)33-26(31)35-14-12-34(13-15-35)20-16-23(32-24(17-20)25(30)36)18-4-8-21(9-5-18)38-22-10-6-19(29)7-11-22/h4-11,16-17H,12-15H2,1-3H3,(H2,30,36)(H2,31,33,37)
InChIKeyZHXODAFFWFRCLX-UHFFFAOYSA-N
XLogP4.36
TPSA133.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 66806391
[6-[4-(4-fluorophenoxy)phenyl]-4-piperidin-1-yl-2-pyridinyl]-piperazin-1-ylmethanone
CID 147614300
4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 66799580
tert-butyl N-[3-amino-2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]-3-oxopropyl]carbamate
CID 71290097
4-[(2R)-2,3-dihydroxypropyl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 66799547
6-[4-(4-fluorophenoxy)phenyl]-4-(pyrimidin-2-ylmethylamino)pyridine-2-carboxamide
CID 56943461
6-[4-(4-fluorophenoxy)phenyl]-2-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide
CID 118653205
6-[4-(4-fluorophenoxy)phenyl]-4-[[2-(2-oxoimidazolidin-1-yl)ethylamino]methyl]pyridine-2-carboxamide
CID 56943523
4-(N-(2-amino-2-oxoethyl)anilino)-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 66799553
6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71283242
tert-butyl N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 59647727
tert-butyl 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]acetate;hydroiodide
CID 111801469

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboximidoyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboximidoyl]carbamate (CID 173020048) is tert-butyl N-[4-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboximidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboximidoyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboximidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)N1CCN(c2cc(C(N)=O)nc(-c3ccc(Oc4ccc(F)cc4)cc3)c2)CC1.
What is the InChIKey of tert-butyl N-[4-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboximidoyl]carbamate?
The InChIKey is ZHXODAFFWFRCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O4/c1-28(2,3)39-27(37)33-26(31)35-14-12-34(13-15-35)20-16-23(32-24(17-20)25(30)36)18-4-8-21(9-5-18)38-22-10-6-19(29)7-11-22/h4-11,16-17H,12-15H2,1-3H3,(H2,30,36)(H2,31,33,37).
What are the key properties of tert-butyl N-[4-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboximidoyl]carbamate?
tert-butyl N-[4-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboximidoyl]carbamate has a molecular weight of 534.59 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-carbamoyl-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]piperazine-1-carboximidoyl]carbamate is sourced from PubChem (CID 173020048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).