1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-phenylurea

C26H27FN4O3 — CID 30673805

IUPAC1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-phenylurea
SMILESO=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1
InChIInChI=1S/C26H27FN4O3/c27-20-7-9-22(10-8-20)30-12-14-31(15-13-30)23(19-6-11-24-25(16-19)34-18-33-24)17-28-26(32)29-21-4-2-1-3-5-21/h1-11,16,23H,12-15,17-18H2,(H2,28,29,32)/t23-/m1/s1
InChIKeyQLLYJRLOZIHLRH-HSZRJFAPSA-N
MW462.53 g/mol
LogP4.24
Rot. Bonds6

About 1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-phenylurea

1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-phenylurea (PubChem CID 30673805) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is 1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-phenylurea
PubChem CID30673805
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC Name1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-phenylurea
SMILESO=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1
InChIInChI=1S/C26H27FN4O3/c27-20-7-9-22(10-8-20)30-12-14-31(15-13-30)23(19-6-11-24-25(16-19)34-18-33-24)17-28-26(32)29-21-4-2-1-3-5-21/h1-11,16,23H,12-15,17-18H2,(H2,28,29,32)/t23-/m1/s1
InChIKeyQLLYJRLOZIHLRH-HSZRJFAPSA-N
XLogP4.24
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzamide
CID 27564165
methyl N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate
CID 7177996
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide
CID 27564399
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,6-difluorobenzamide
CID 92693432
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N'-propan-2-yloxamide
CID 30673919
1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(4-chlorophenyl)urea
CID 18574706
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]thiophene-2-carboxamide
CID 92693436
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-phenyloxamide
CID 7285765
N'-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-methoxyethyl)oxamide
CID 18574689
N'-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-butyloxamide
CID 18574688
N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(furan-2-ylmethyl)oxamide
CID 30673903
1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(3-chlorophenyl)urea
CID 18574718

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-phenylurea?
The IUPAC name of 1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-phenylurea (CID 30673805) is 1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-phenylurea.
What is the SMILES notation for 1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-phenylurea?
The canonical SMILES for 1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-phenylurea is O=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1.
What is the InChIKey of 1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-phenylurea?
The InChIKey is QLLYJRLOZIHLRH-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H27FN4O3/c27-20-7-9-22(10-8-20)30-12-14-31(15-13-30)23(19-6-11-24-25(16-19)34-18-33-24)17-28-26(32)29-21-4-2-1-3-5-21/h1-11,16,23H,12-15,17-18H2,(H2,28,29,32)/t23-/m1/s1.
What are the key properties of 1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-phenylurea?
1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-phenylurea has a molecular weight of 462.53 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-phenylurea is sourced from PubChem (CID 30673805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).