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

C26H33ClFN3O3 — CID 171481717

IUPACtert-butyl N-[1-[2-(chloromethyl)-4-(3-fluorophenyl)phenyl]-3-(dimethylcarbamoyl)piperidin-3-yl]carbamate
SMILESCN(C)C(=O)C1(NC(=O)OC(C)(C)C)CCCN(c2ccc(-c3cccc(F)c3)cc2CCl)C1
InChIInChI=1S/C26H33ClFN3O3/c1-25(2,3)34-24(33)29-26(23(32)30(4)5)12-7-13-31(17-26)22-11-10-19(14-20(22)16-27)18-8-6-9-21(28)15-18/h6,8-11,14-15H,7,12-13,16-17H2,1-5H3,(H,29,33)
InChIKeySUDXRDCATMPNBR-UHFFFAOYSA-N
MW490.02 g/mol
LogP5.18
Rot. Bonds5

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

tert-butyl N-[1-[2-(chloromethyl)-4-(3-fluorophenyl)phenyl]-3-(dimethylcarbamoyl)piperidin-3-yl]carbamate (PubChem CID 171481717) has the molecular formula C26H33ClFN3O3 and a molecular weight of 490.02 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(chloromethyl)-4-(3-fluorophenyl)phenyl]-3-(dimethylcarbamoyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(chloromethyl)-4-(3-fluorophenyl)phenyl]-3-(dimethylcarbamoyl)piperidin-3-yl]carbamate
PubChem CID171481717
Molecular FormulaC26H33ClFN3O3
Molecular Weight490.02 g/mol
Exact Mass489.22
IUPAC Nametert-butyl N-[1-[2-(chloromethyl)-4-(3-fluorophenyl)phenyl]-3-(dimethylcarbamoyl)piperidin-3-yl]carbamate
SMILESCN(C)C(=O)C1(NC(=O)OC(C)(C)C)CCCN(c2ccc(-c3cccc(F)c3)cc2CCl)C1
InChIInChI=1S/C26H33ClFN3O3/c1-25(2,3)34-24(33)29-26(23(32)30(4)5)12-7-13-31(17-26)22-11-10-19(14-20(22)16-27)18-8-6-9-21(28)15-18/h6,8-11,14-15H,7,12-13,16-17H2,1-5H3,(H,29,33)
InChIKeySUDXRDCATMPNBR-UHFFFAOYSA-N
XLogP5.18
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.02
LogP ≤ 55.18
H-Bond Donors ≤ 51
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
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-benzyl-4-(2,4-difluorophenyl)piperidin-4-yl]carbamate
CID 166070730
tert-butyl 4-[5-[2-[5-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate
CID 157330574
tert-butyl N-[4-(3-fluorophenyl)-2-pyridinyl]carbamate
CID 173186178
3-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)-N,N-dimethylpiperidine-3-carboxamide
CID 110243976
tert-butyl N-[4-(dimethylcarbamoyl)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]carbamate
CID 167191136
tert-butyl N-[1-[3-[5-(3-fluorophenyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]carbamate
CID 71088336
tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]acetate
CID 156506108
tert-butyl N-[1-(4-fluoro-2-pyridinyl)-3-methylazetidin-3-yl]carbamate
CID 170708877
tert-butyl N-[[1-[2,3-difluoro-5-(3-fluorophenoxy)phenyl]-4-hydroxypiperidin-4-yl]methyl]carbamate
CID 118958208

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(chloromethyl)-4-(3-fluorophenyl)phenyl]-3-(dimethylcarbamoyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(chloromethyl)-4-(3-fluorophenyl)phenyl]-3-(dimethylcarbamoyl)piperidin-3-yl]carbamate (CID 171481717) is tert-butyl N-[1-[2-(chloromethyl)-4-(3-fluorophenyl)phenyl]-3-(dimethylcarbamoyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(chloromethyl)-4-(3-fluorophenyl)phenyl]-3-(dimethylcarbamoyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(chloromethyl)-4-(3-fluorophenyl)phenyl]-3-(dimethylcarbamoyl)piperidin-3-yl]carbamate is CN(C)C(=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-(dimethylcarbamoyl)piperidin-3-yl]carbamate?
The InChIKey is SUDXRDCATMPNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClFN3O3/c1-25(2,3)34-24(33)29-26(23(32)30(4)5)12-7-13-31(17-26)22-11-10-19(14-20(22)16-27)18-8-6-9-21(28)15-18/h6,8-11,14-15H,7,12-13,16-17H2,1-5H3,(H,29,33).
What are the key properties of tert-butyl N-[1-[2-(chloromethyl)-4-(3-fluorophenyl)phenyl]-3-(dimethylcarbamoyl)piperidin-3-yl]carbamate?
tert-butyl N-[1-[2-(chloromethyl)-4-(3-fluorophenyl)phenyl]-3-(dimethylcarbamoyl)piperidin-3-yl]carbamate has a molecular weight of 490.02 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 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-(dimethylcarbamoyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 171481717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).