benzyl N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]carbamate

C24H24FN3O2 — CID 67225663

IUPACbenzyl N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]carbamate
SMILESO=C(Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1)OCc1ccccc1
InChIInChI=1S/C24H24FN3O2/c25-22-17-20(26-24(29)30-18-19-7-3-1-4-8-19)11-12-23(22)28-15-13-27(14-16-28)21-9-5-2-6-10-21/h1-12,17H,13-16,18H2,(H,26,29)
InChIKeyGHXYHOFSDVPDMZ-UHFFFAOYSA-N
MW405.47 g/mol
LogP4.90
Rot. Bonds5

About benzyl N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]carbamate

benzyl N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]carbamate (PubChem CID 67225663) has the molecular formula C24H24FN3O2 and a molecular weight of 405.47 g/mol. Its IUPAC name is benzyl N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]carbamate
PubChem CID67225663
Molecular FormulaC24H24FN3O2
Molecular Weight405.47 g/mol
Exact Mass405.19
IUPAC Namebenzyl N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]carbamate
SMILESO=C(Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1)OCc1ccccc1
InChIInChI=1S/C24H24FN3O2/c25-22-17-20(26-24(29)30-18-19-7-3-1-4-8-19)11-12-23(22)28-15-13-27(14-16-28)21-9-5-2-6-10-21/h1-12,17H,13-16,18H2,(H,26,29)
InChIKeyGHXYHOFSDVPDMZ-UHFFFAOYSA-N
XLogP4.90
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]carbamate
CID 126483784
benzyl N-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]carbamate
CID 11232635
benzyl N-[3-fluoro-4-(7H-1,4-thiazepin-4-yl)phenyl]carbamate
CID 159351447
2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid
CID 125458336
benzyl N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]carbamate
CID 112502827
benzyl N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamate
CID 16748954
benzyl N-(4-cyano-3-fluorophenyl)carbamate
CID 131116637
benzyl N-[4-(dimethoxymethyl)-3-fluorophenyl]carbamate
CID 22245060
benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate
CID 24938727
3-fluoro-4-(4-phenylpiperazin-1-yl)benzoic acid
CID 43826185
benzyl N-(5-morpholin-4-yl-2-pyrrolidin-1-ylphenyl)carbamate
CID 110400424
benzyl N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamate
CID 16748952

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]carbamate?
The IUPAC name of benzyl N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]carbamate (CID 67225663) is benzyl N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]carbamate.
What is the SMILES notation for benzyl N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]carbamate?
The canonical SMILES for benzyl N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]carbamate is O=C(Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]carbamate?
The InChIKey is GHXYHOFSDVPDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O2/c25-22-17-20(26-24(29)30-18-19-7-3-1-4-8-19)11-12-23(22)28-15-13-27(14-16-28)21-9-5-2-6-10-21/h1-12,17H,13-16,18H2,(H,26,29).
What are the key properties of benzyl N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]carbamate?
benzyl N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]carbamate has a molecular weight of 405.47 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]carbamate is sourced from PubChem (CID 67225663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).