tert-butyl N-[1-[2-(chloromethyl)-4-(3-fluorophenyl)phenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate

C25H31ClFN3O3 — CID 171481721

IUPACtert-butyl N-[1-[2-(chloromethyl)-4-(3-fluorophenyl)phenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate
SMILESCNC(=O)C1(NC(=O)OC(C)(C)C)CCCN(c2ccc(-c3cccc(F)c3)cc2CCl)C1
InChIInChI=1S/C25H31ClFN3O3/c1-24(2,3)33-23(32)29-25(22(31)28-4)11-6-12-30(16-25)21-10-9-18(13-19(21)15-26)17-7-5-8-20(27)14-17/h5,7-10,13-14H,6,11-12,15-16H2,1-4H3,(H,28,31)(H,29,32)
InChIKeyUTYZWLUQUFQGHD-UHFFFAOYSA-N
MW475.99 g/mol
LogP4.84
Rot. Bonds5

About tert-butyl N-[1-[2-(chloromethyl)-4-(3-fluorophenyl)phenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate

tert-butyl N-[1-[2-(chloromethyl)-4-(3-fluorophenyl)phenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate (PubChem CID 171481721) has the molecular formula C25H31ClFN3O3 and a molecular weight of 475.99 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(chloromethyl)-4-(3-fluorophenyl)phenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(chloromethyl)-4-(3-fluorophenyl)phenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate
PubChem CID171481721
Molecular FormulaC25H31ClFN3O3
Molecular Weight475.99 g/mol
Exact Mass475.20
IUPAC Nametert-butyl N-[1-[2-(chloromethyl)-4-(3-fluorophenyl)phenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate
SMILESCNC(=O)C1(NC(=O)OC(C)(C)C)CCCN(c2ccc(-c3cccc(F)c3)cc2CCl)C1
InChIInChI=1S/C25H31ClFN3O3/c1-24(2,3)33-23(32)29-25(22(31)28-4)11-6-12-30(16-25)21-10-9-18(13-19(21)15-26)17-7-5-8-20(27)14-17/h5,7-10,13-14H,6,11-12,15-16H2,1-4H3,(H,28,31)(H,29,32)
InChIKeyUTYZWLUQUFQGHD-UHFFFAOYSA-N
XLogP4.84
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.99
LogP ≤ 54.84
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-(dimethylcarbamoyl)piperidin-3-yl]carbamate
CID 171481717
tert-butyl N-[1-[6-(chloromethyl)-6-fluoro-4-phenylcyclohexa-1,3-dien-1-yl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate
CID 175543608
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-[(8-aminoimidazo[1,2-a]pyrazin-3-yl)-hydroxymethyl]-4-bromophenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate
CID 176553472
tert-butyl N-[1-benzyl-4-(2,4-difluorophenyl)piperidin-4-yl]carbamate
CID 166070730
tert-butyl N-[4-(3-fluorophenyl)-2-pyridinyl]carbamate
CID 173186178
tert-butyl N-[[1-[2,3-difluoro-5-(3-fluorophenoxy)phenyl]-4-hydroxypiperidin-4-yl]methyl]carbamate
CID 118958208
tert-butyl N-[1-[3-[5-(3-fluorophenyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]carbamate
CID 71088336
(3S)-3-[[3-(3-fluorophenyl)phenyl]methyl]-N-methyl-1-[(1S,2R)-2-methylcyclopropanecarbonyl]piperidine-3-carboxamide
CID 95848804
tert-butyl N-[1-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]cyclopentyl]carbamate
CID 86883181
tert-butyl N-[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)carbamoyl]cyclohexyl]carbamate
CID 69415751
1-[[3-(4-fluorophenyl)phenyl]carbamoylamino]-N-methylcyclohexane-1-carboxamide
CID 118774705

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(chloromethyl)-4-(3-fluorophenyl)phenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(chloromethyl)-4-(3-fluorophenyl)phenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate (CID 171481721) is tert-butyl N-[1-[2-(chloromethyl)-4-(3-fluorophenyl)phenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(chloromethyl)-4-(3-fluorophenyl)phenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(chloromethyl)-4-(3-fluorophenyl)phenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate is CNC(=O)C1(NC(=O)OC(C)(C)C)CCCN(c2ccc(-c3cccc(F)c3)cc2CCl)C1.
What is the InChIKey of tert-butyl N-[1-[2-(chloromethyl)-4-(3-fluorophenyl)phenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate?
The InChIKey is UTYZWLUQUFQGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN3O3/c1-24(2,3)33-23(32)29-25(22(31)28-4)11-6-12-30(16-25)21-10-9-18(13-19(21)15-26)17-7-5-8-20(27)14-17/h5,7-10,13-14H,6,11-12,15-16H2,1-4H3,(H,28,31)(H,29,32).
What are the key properties of tert-butyl N-[1-[2-(chloromethyl)-4-(3-fluorophenyl)phenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate?
tert-butyl N-[1-[2-(chloromethyl)-4-(3-fluorophenyl)phenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate has a molecular weight of 475.99 g/mol, XLogP of 4.84, 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-[2-(chloromethyl)-4-(3-fluorophenyl)phenyl]-3-(methylcarbamoyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 171481721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).