1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C29H31F3N4O2 — CID 3905618

IUPAC1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)c1ccc(C(=O)N2CCN(c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)CC2)cc1
InChIInChI=1S/C29H31F3N4O2/c1-28(2,3)21-9-7-20(8-10-21)26(37)36-17-15-35(16-18-36)25-13-11-23(12-14-25)33-27(38)34-24-6-4-5-22(19-24)29(30,31)32/h4-14,19H,15-18H2,1-3H3,(H2,33,34,38)
InChIKeyUBCQSWQYQMCHMW-UHFFFAOYSA-N
MW524.59 g/mol
LogP6.61
Rot. Bonds4

About 1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 3905618) has the molecular formula C29H31F3N4O2 and a molecular weight of 524.59 g/mol. Its IUPAC name is 1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID3905618
Molecular FormulaC29H31F3N4O2
Molecular Weight524.59 g/mol
Exact Mass524.24
IUPAC Name1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)c1ccc(C(=O)N2CCN(c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)CC2)cc1
InChIInChI=1S/C29H31F3N4O2/c1-28(2,3)21-9-7-20(8-10-21)26(37)36-17-15-35(16-18-36)25-13-11-23(12-14-25)33-27(38)34-24-6-4-5-22(19-24)29(30,31)32/h4-14,19H,15-18H2,1-3H3,(H2,33,34,38)
InChIKeyUBCQSWQYQMCHMW-UHFFFAOYSA-N
XLogP6.61
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 3905618) is 1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is CC(C)(C)c1ccc(C(=O)N2CCN(c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is UBCQSWQYQMCHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O2/c1-28(2,3)21-9-7-20(8-10-21)26(37)36-17-15-35(16-18-36)25-13-11-23(12-14-25)33-27(38)34-24-6-4-5-22(19-24)29(30,31)32/h4-14,19H,15-18H2,1-3H3,(H2,33,34,38).
What are the key properties of 1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 524.59 g/mol, XLogP of 6.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 3905618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).