benzyl N-[1-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]piperidin-4-yl]carbamate

C24H29FN4O4 — CID 172590969

IUPACbenzyl N-[1-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]piperidin-4-yl]carbamate
SMILESO=C(NC1CCN(C2CCN(c3ccc([N+](=O)[O-])cc3F)CC2)CC1)OCc1ccccc1
InChIInChI=1S/C24H29FN4O4/c25-22-16-21(29(31)32)6-7-23(22)28-14-10-20(11-15-28)27-12-8-19(9-13-27)26-24(30)33-17-18-4-2-1-3-5-18/h1-7,16,19-20H,8-15,17H2,(H,26,30)
InChIKeyQKJWUENVNPTEEP-UHFFFAOYSA-N
MW456.52 g/mol
LogP4.09
Rot. Bonds6

About benzyl N-[1-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]piperidin-4-yl]carbamate

benzyl N-[1-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]piperidin-4-yl]carbamate (PubChem CID 172590969) has the molecular formula C24H29FN4O4 and a molecular weight of 456.52 g/mol. Its IUPAC name is benzyl N-[1-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]piperidin-4-yl]carbamate
PubChem CID172590969
Molecular FormulaC24H29FN4O4
Molecular Weight456.52 g/mol
Exact Mass456.22
IUPAC Namebenzyl N-[1-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]piperidin-4-yl]carbamate
SMILESO=C(NC1CCN(C2CCN(c3ccc([N+](=O)[O-])cc3F)CC2)CC1)OCc1ccccc1
InChIInChI=1S/C24H29FN4O4/c25-22-16-21(29(31)32)6-7-23(22)28-14-10-20(11-15-28)27-12-8-19(9-13-27)26-24(30)33-17-18-4-2-1-3-5-18/h1-7,16,19-20H,8-15,17H2,(H,26,30)
InChIKeyQKJWUENVNPTEEP-UHFFFAOYSA-N
XLogP4.09
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide
CID 133487540
N-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-methylbenzamide
CID 47053983
methyl 5-nitro-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzoate
CID 47054358
tert-butyl N-[(3R)-1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 161217893
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
benzyl 4-[2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-yl]piperidine-1-carboxylate
CID 178082041
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate
CID 139373838
ethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine
CID 170748946
2-fluoro-4-nitro-N-(1-phenylpiperidin-4-yl)benzamide
CID 86830352
1-[1-(2,4-dinitrophenyl)piperidin-4-yl]-3-phenylurea
CID 60570399
benzyl N-(1-methylpiperidin-4-yl)carbamate;hydrochloride
CID 141061173

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]piperidin-4-yl]carbamate?
The IUPAC name of benzyl N-[1-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]piperidin-4-yl]carbamate (CID 172590969) is benzyl N-[1-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]piperidin-4-yl]carbamate?
The canonical SMILES for benzyl N-[1-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]piperidin-4-yl]carbamate is O=C(NC1CCN(C2CCN(c3ccc([N+](=O)[O-])cc3F)CC2)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]piperidin-4-yl]carbamate?
The InChIKey is QKJWUENVNPTEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O4/c25-22-16-21(29(31)32)6-7-23(22)28-14-10-20(11-15-28)27-12-8-19(9-13-27)26-24(30)33-17-18-4-2-1-3-5-18/h1-7,16,19-20H,8-15,17H2,(H,26,30).
What are the key properties of benzyl N-[1-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]piperidin-4-yl]carbamate?
benzyl N-[1-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]piperidin-4-yl]carbamate has a molecular weight of 456.52 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 172590969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).