1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-phenylbenzoyl)piperazin-1-yl]ethyl]-3-propan-2-ylurea

C30H35FN4O2 — CID 42709547

IUPAC1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-phenylbenzoyl)piperazin-1-yl]ethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(CCN1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1)Cc1ccc(F)cc1
InChIInChI=1S/C30H35FN4O2/c1-23(2)32-30(37)35(22-24-8-14-28(31)15-9-24)21-18-33-16-19-34(20-17-33)29(36)27-12-10-26(11-13-27)25-6-4-3-5-7-25/h3-15,23H,16-22H2,1-2H3,(H,32,37)
InChIKeyKAXHXUPUUJRVQH-UHFFFAOYSA-N
MW502.63 g/mol
LogP4.87
Rot. Bonds8

About 1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-phenylbenzoyl)piperazin-1-yl]ethyl]-3-propan-2-ylurea

1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-phenylbenzoyl)piperazin-1-yl]ethyl]-3-propan-2-ylurea (PubChem CID 42709547) has the molecular formula C30H35FN4O2 and a molecular weight of 502.63 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-phenylbenzoyl)piperazin-1-yl]ethyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-phenylbenzoyl)piperazin-1-yl]ethyl]-3-propan-2-ylurea
PubChem CID42709547
Molecular FormulaC30H35FN4O2
Molecular Weight502.63 g/mol
Exact Mass502.27
IUPAC Name1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-phenylbenzoyl)piperazin-1-yl]ethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(CCN1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1)Cc1ccc(F)cc1
InChIInChI=1S/C30H35FN4O2/c1-23(2)32-30(37)35(22-24-8-14-28(31)15-9-24)21-18-33-16-19-34(20-17-33)29(36)27-12-10-26(11-13-27)25-6-4-3-5-7-25/h3-15,23H,16-22H2,1-2H3,(H,32,37)
InChIKeyKAXHXUPUUJRVQH-UHFFFAOYSA-N
XLogP4.87
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.63
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]ethyl]-N-phenylpiperazine-1-carboxamide
CID 42709554
N-[(4-fluorophenyl)methyl]-2-methyl-N-[2-[4-(4-phenylbenzoyl)piperazin-1-yl]ethyl]benzamide
CID 42710813
N-[(4-fluorophenyl)methyl]-N-[2-[4-(4-phenylbenzoyl)piperazin-1-yl]ethyl]-2-thiophen-2-ylacetamide
CID 42710253
1-[(4-fluorophenyl)methyl]-1-[2-(4-nonanoylpiperazin-1-yl)ethyl]-3-propan-2-ylurea
CID 42709552
1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3-octylurea
CID 42657771
2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 42676775
N-[2-[4-(4-butylbenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylpropanamide
CID 42710143
N-[2-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]ethyl]-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 42710281
N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]cyclopropanecarboxamide
CID 42709840
N-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide
CID 42710155
N-(2-bromophenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide
CID 1061079
N-[2-[4-(4-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide
CID 42710256

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-phenylbenzoyl)piperazin-1-yl]ethyl]-3-propan-2-ylurea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-phenylbenzoyl)piperazin-1-yl]ethyl]-3-propan-2-ylurea (CID 42709547) is 1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-phenylbenzoyl)piperazin-1-yl]ethyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-phenylbenzoyl)piperazin-1-yl]ethyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-phenylbenzoyl)piperazin-1-yl]ethyl]-3-propan-2-ylurea is CC(C)NC(=O)N(CCN1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1)Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-phenylbenzoyl)piperazin-1-yl]ethyl]-3-propan-2-ylurea?
The InChIKey is KAXHXUPUUJRVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O2/c1-23(2)32-30(37)35(22-24-8-14-28(31)15-9-24)21-18-33-16-19-34(20-17-33)29(36)27-12-10-26(11-13-27)25-6-4-3-5-7-25/h3-15,23H,16-22H2,1-2H3,(H,32,37).
What are the key properties of 1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-phenylbenzoyl)piperazin-1-yl]ethyl]-3-propan-2-ylurea?
1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-phenylbenzoyl)piperazin-1-yl]ethyl]-3-propan-2-ylurea has a molecular weight of 502.63 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-phenylbenzoyl)piperazin-1-yl]ethyl]-3-propan-2-ylurea is sourced from PubChem (CID 42709547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).