tert-butyl N-[1-[6-(chloromethyl)-6-fluoro-4-phenylcyclohexa-1,3-dien-1-yl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate

C25H33ClFN3O3 — CID 175543608

IUPACtert-butyl N-[1-[6-(chloromethyl)-6-fluoro-4-phenylcyclohexa-1,3-dien-1-yl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate
SMILESCNC(=O)C1(NC(=O)OC(C)(C)C)CCCN(C2=CC=C(c3ccccc3)CC2(F)CCl)C1
InChIInChI=1S/C25H33ClFN3O3/c1-23(2,3)33-22(32)29-25(21(31)28-4)13-8-14-30(17-25)20-12-11-19(15-24(20,27)16-26)18-9-6-5-7-10-18/h5-7,9-12H,8,13-17H2,1-4H3,(H,28,31)(H,29,32)
InChIKeyQXWQJSWXTTYRTC-UHFFFAOYSA-N
MW478.01 g/mol
LogP4.41
Rot. Bonds5

About tert-butyl N-[1-[6-(chloromethyl)-6-fluoro-4-phenylcyclohexa-1,3-dien-1-yl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate

tert-butyl N-[1-[6-(chloromethyl)-6-fluoro-4-phenylcyclohexa-1,3-dien-1-yl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate (PubChem CID 175543608) has the molecular formula C25H33ClFN3O3 and a molecular weight of 478.01 g/mol. Its IUPAC name is tert-butyl N-[1-[6-(chloromethyl)-6-fluoro-4-phenylcyclohexa-1,3-dien-1-yl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-(chloromethyl)-6-fluoro-4-phenylcyclohexa-1,3-dien-1-yl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate
PubChem CID175543608
Molecular FormulaC25H33ClFN3O3
Molecular Weight478.01 g/mol
Exact Mass477.22
IUPAC Nametert-butyl N-[1-[6-(chloromethyl)-6-fluoro-4-phenylcyclohexa-1,3-dien-1-yl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate
SMILESCNC(=O)C1(NC(=O)OC(C)(C)C)CCCN(C2=CC=C(c3ccccc3)CC2(F)CCl)C1
InChIInChI=1S/C25H33ClFN3O3/c1-23(2,3)33-22(32)29-25(21(31)28-4)13-8-14-30(17-25)20-12-11-19(15-24(20,27)16-26)18-9-6-5-7-10-18/h5-7,9-12H,8,13-17H2,1-4H3,(H,28,31)(H,29,32)
InChIKeyQXWQJSWXTTYRTC-UHFFFAOYSA-N
XLogP4.41
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.01
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[2-(chloromethyl)-4-(3-fluorophenyl)phenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate
CID 171481721
methyl 2-[3-fluoro-5-[3-(methylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]pyridine-4-carboxylate
CID 156637902
tert-butyl N-[1-[2-(chloromethyl)-4-(3-fluorophenyl)phenyl]-3-(dimethylcarbamoyl)piperidin-3-yl]carbamate
CID 171481717
tert-butyl N-(1-formyl-5-phenylcyclohexa-2,4-dien-1-yl)carbamate
CID 175485910
tert-butyl 3-(hydroxycarbamoyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 118370052
tert-butyl N-[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)carbamoyl]cyclohexyl]carbamate
CID 69415751
tert-butyl N-[1-[2-[(8-aminoimidazo[1,2-a]pyrazin-3-yl)-hydroxymethyl]-4-bromophenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate
CID 176553472
tert-butyl N-[1-(phenylcarbamoylcarbamoyl)cyclobutyl]carbamate
CID 70294522
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
CID 165438952
tert-butyl 2-(methylcarbamoyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 123270754
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylphenyl)azetidine-1-carboxylate
CID 166608186
tert-butyl N-(2-benzyl-2-azabicyclo[3.1.1]heptan-5-yl)carbamate
CID 139492500

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-(chloromethyl)-6-fluoro-4-phenylcyclohexa-1,3-dien-1-yl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-(chloromethyl)-6-fluoro-4-phenylcyclohexa-1,3-dien-1-yl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate (CID 175543608) is tert-butyl N-[1-[6-(chloromethyl)-6-fluoro-4-phenylcyclohexa-1,3-dien-1-yl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-(chloromethyl)-6-fluoro-4-phenylcyclohexa-1,3-dien-1-yl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-(chloromethyl)-6-fluoro-4-phenylcyclohexa-1,3-dien-1-yl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate is CNC(=O)C1(NC(=O)OC(C)(C)C)CCCN(C2=CC=C(c3ccccc3)CC2(F)CCl)C1.
What is the InChIKey of tert-butyl N-[1-[6-(chloromethyl)-6-fluoro-4-phenylcyclohexa-1,3-dien-1-yl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate?
The InChIKey is QXWQJSWXTTYRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClFN3O3/c1-23(2,3)33-22(32)29-25(21(31)28-4)13-8-14-30(17-25)20-12-11-19(15-24(20,27)16-26)18-9-6-5-7-10-18/h5-7,9-12H,8,13-17H2,1-4H3,(H,28,31)(H,29,32).
What are the key properties of tert-butyl N-[1-[6-(chloromethyl)-6-fluoro-4-phenylcyclohexa-1,3-dien-1-yl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate?
tert-butyl N-[1-[6-(chloromethyl)-6-fluoro-4-phenylcyclohexa-1,3-dien-1-yl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate has a molecular weight of 478.01 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-(chloromethyl)-6-fluoro-4-phenylcyclohexa-1,3-dien-1-yl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 175543608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).