benzyl 4-[2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-yl]piperidine-1-carboxylate

C26H33FN4O4 — CID 178082041

IUPACbenzyl 4-[2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C1CCN(C(=O)OCc2ccccc2)CC1)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C26H33FN4O4/c1-26(2,21-10-12-29(13-11-21)25(32)35-19-20-6-4-3-5-7-20)30-16-14-28(15-17-30)24-9-8-22(31(33)34)18-23(24)27/h3-9,18,21H,10-17,19H2,1-2H3
InChIKeyQZGDBMSNERSVAY-UHFFFAOYSA-N
MW484.57 g/mol
LogP4.68
Rot. Bonds6

About benzyl 4-[2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-yl]piperidine-1-carboxylate

benzyl 4-[2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-yl]piperidine-1-carboxylate (PubChem CID 178082041) has the molecular formula C26H33FN4O4 and a molecular weight of 484.57 g/mol. Its IUPAC name is benzyl 4-[2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-yl]piperidine-1-carboxylate
PubChem CID178082041
Molecular FormulaC26H33FN4O4
Molecular Weight484.57 g/mol
Exact Mass484.25
IUPAC Namebenzyl 4-[2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C1CCN(C(=O)OCc2ccccc2)CC1)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C26H33FN4O4/c1-26(2,21-10-12-29(13-11-21)25(32)35-19-20-6-4-3-5-7-20)30-16-14-28(15-17-30)24-9-8-22(31(33)34)18-23(24)27/h3-9,18,21H,10-17,19H2,1-2H3
InChIKeyQZGDBMSNERSVAY-UHFFFAOYSA-N
XLogP4.68
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 54.68
H-Bond Donors ≤ 50
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

benzyl 4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 130303006
benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate
CID 24938727
benzyl N-[1-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]piperidin-4-yl]carbamate
CID 172590969
1-(2,4-dinitrophenyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 169178183
tert-butyl 4-(2-benzyl-4-nitrophenyl)piperazine-1-carboxylate
CID 169178020
(4-nitrophenyl)methyl 3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 152747110
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
benzyl 4-[2-fluoro-4-(1-pyrrolidin-1-ylethyl)phenyl]piperazine-1-carboxylate
CID 20785559
tert-butyl-[3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propyl]carbamic acid
CID 174174377
1-[(2R)-4-(2-fluoro-4-nitrophenyl)-2-methylpiperazin-1-yl]-2-phenylethanone
CID 7428699
benzyl 4-(6-nitro-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 139827231
benzyl 4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177199474

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-yl]piperidine-1-carboxylate (CID 178082041) is benzyl 4-[2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-yl]piperidine-1-carboxylate is CC(C)(C1CCN(C(=O)OCc2ccccc2)CC1)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of benzyl 4-[2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-yl]piperidine-1-carboxylate?
The InChIKey is QZGDBMSNERSVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O4/c1-26(2,21-10-12-29(13-11-21)25(32)35-19-20-6-4-3-5-7-20)30-16-14-28(15-17-30)24-9-8-22(31(33)34)18-23(24)27/h3-9,18,21H,10-17,19H2,1-2H3.
What are the key properties of benzyl 4-[2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-yl]piperidine-1-carboxylate?
benzyl 4-[2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-yl]piperidine-1-carboxylate has a molecular weight of 484.57 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 178082041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).