tert-butyl N-[1-[(E)-3-[4-(4-amino-2-fluorophenoxy)-3-pyridinyl]prop-2-enoyl]piperidin-4-yl]carbamate

C24H29FN4O4 — CID 59852847

IUPACtert-butyl N-[1-[(E)-3-[4-(4-amino-2-fluorophenoxy)-3-pyridinyl]prop-2-enoyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)/C=C/c2cnccc2Oc2ccc(N)cc2F)CC1
InChIInChI=1S/C24H29FN4O4/c1-24(2,3)33-23(31)28-18-9-12-29(13-10-18)22(30)7-4-16-15-27-11-8-20(16)32-21-6-5-17(26)14-19(21)25/h4-8,11,14-15,18H,9-10,12-13,26H2,1-3H3,(H,28,31)/b7-4+
InChIKeyYIXJYBJOMLQWEM-QPJJXVBHSA-N
MW456.52 g/mol
LogP4.12
Rot. Bonds5

About tert-butyl N-[1-[(E)-3-[4-(4-amino-2-fluorophenoxy)-3-pyridinyl]prop-2-enoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(E)-3-[4-(4-amino-2-fluorophenoxy)-3-pyridinyl]prop-2-enoyl]piperidin-4-yl]carbamate (PubChem CID 59852847) has the molecular formula C24H29FN4O4 and a molecular weight of 456.52 g/mol. Its IUPAC name is tert-butyl N-[1-[(E)-3-[4-(4-amino-2-fluorophenoxy)-3-pyridinyl]prop-2-enoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(E)-3-[4-(4-amino-2-fluorophenoxy)-3-pyridinyl]prop-2-enoyl]piperidin-4-yl]carbamate
PubChem CID59852847
Molecular FormulaC24H29FN4O4
Molecular Weight456.52 g/mol
Exact Mass456.22
IUPAC Nametert-butyl N-[1-[(E)-3-[4-(4-amino-2-fluorophenoxy)-3-pyridinyl]prop-2-enoyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)/C=C/c2cnccc2Oc2ccc(N)cc2F)CC1
InChIInChI=1S/C24H29FN4O4/c1-24(2,3)33-23(31)28-18-9-12-29(13-10-18)22(30)7-4-16-15-27-11-8-20(16)32-21-6-5-17(26)14-19(21)25/h4-8,11,14-15,18H,9-10,12-13,26H2,1-3H3,(H,28,31)/b7-4+
InChIKeyYIXJYBJOMLQWEM-QPJJXVBHSA-N
XLogP4.12
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,5-difluorophenyl)-N-[(1S)-1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
CID 10339721
1-(1-Isonicotinoylpiperidin-4-yl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 44468933
N-[4-({2-amino-3-[(4-methylpiperazin-1-yl)methyl]pyridin-4-yl}oxy)-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 25218738
1-isonicotinoyl-N-(4-methoxyphenyl)-3-piperidinamine
CID 24816856
nicotinaldehyde O-4-butoxyphenylcarbamoyl oxime
CID 20872718
nicotinaldehyde O-4-(hexyloxy)phenylcarbamoyl oxime
CID 20872724
nicotinaldehyde O-4-(pentyloxy)phenylcarbamoyl oxime
CID 20872727
nicotinaldehyde O-4-propoxyphenylcarbamoyl oxime
CID 20872731
1-(4-fluorophenyl)-N-(3-fluoro-4-pyridin-4-yloxyphenyl)-2-oxopyridine-3-carboxamide
CID 141340950
phenyl N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]carbamate
CID 3237664
Phenyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethylcarbamate
CID 3240770
Phenyl N-{2-[4-(4-fluorophenyl)piperazin-1-YL]-2-(pyridin-3-YL)ethyl}carbamate
CID 3242548

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(E)-3-[4-(4-amino-2-fluorophenoxy)-3-pyridinyl]prop-2-enoyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(E)-3-[4-(4-amino-2-fluorophenoxy)-3-pyridinyl]prop-2-enoyl]piperidin-4-yl]carbamate (CID 59852847) is tert-butyl N-[1-[(E)-3-[4-(4-amino-2-fluorophenoxy)-3-pyridinyl]prop-2-enoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(E)-3-[4-(4-amino-2-fluorophenoxy)-3-pyridinyl]prop-2-enoyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(E)-3-[4-(4-amino-2-fluorophenoxy)-3-pyridinyl]prop-2-enoyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)/C=C/c2cnccc2Oc2ccc(N)cc2F)CC1.
What is the InChIKey of tert-butyl N-[1-[(E)-3-[4-(4-amino-2-fluorophenoxy)-3-pyridinyl]prop-2-enoyl]piperidin-4-yl]carbamate?
The InChIKey is YIXJYBJOMLQWEM-QPJJXVBHSA-N. The full InChI is InChI=1S/C24H29FN4O4/c1-24(2,3)33-23(31)28-18-9-12-29(13-10-18)22(30)7-4-16-15-27-11-8-20(16)32-21-6-5-17(26)14-19(21)25/h4-8,11,14-15,18H,9-10,12-13,26H2,1-3H3,(H,28,31)/b7-4+.
What are the key properties of tert-butyl N-[1-[(E)-3-[4-(4-amino-2-fluorophenoxy)-3-pyridinyl]prop-2-enoyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(E)-3-[4-(4-amino-2-fluorophenoxy)-3-pyridinyl]prop-2-enoyl]piperidin-4-yl]carbamate has a molecular weight of 456.52 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(E)-3-[4-(4-amino-2-fluorophenoxy)-3-pyridinyl]prop-2-enoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 59852847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).