1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]urea

C30H30F6N4O2 — CID 3955271

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]urea
SMILESCC(C)(C)c1ccc(C(=O)N2CCN(c3ccc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)CC2)cc1
InChIInChI=1S/C30H30F6N4O2/c1-28(2,3)20-6-4-19(5-7-20)26(41)40-14-12-39(13-15-40)25-10-8-23(9-11-25)37-27(42)38-24-17-21(29(31,32)33)16-22(18-24)30(34,35)36/h4-11,16-18H,12-15H2,1-3H3,(H2,37,38,42)
InChIKeyJARBWCJWKJYBRJ-UHFFFAOYSA-N
MW592.58 g/mol
LogP7.63
Rot. Bonds4

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]urea (PubChem CID 3955271) has the molecular formula C30H30F6N4O2 and a molecular weight of 592.58 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]urea
PubChem CID3955271
Molecular FormulaC30H30F6N4O2
Molecular Weight592.58 g/mol
Exact Mass592.23
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]urea
SMILESCC(C)(C)c1ccc(C(=O)N2CCN(c3ccc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)CC2)cc1
InChIInChI=1S/C30H30F6N4O2/c1-28(2,3)20-6-4-19(5-7-20)26(41)40-14-12-39(13-15-40)25-10-8-23(9-11-25)37-27(42)38-24-17-21(29(31,32)33)16-22(18-24)30(34,35)36/h4-11,16-18H,12-15H2,1-3H3,(H2,37,38,42)
InChIKeyJARBWCJWKJYBRJ-UHFFFAOYSA-N
XLogP7.63
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.58
LogP ≤ 57.63
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-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]urea (CID 3955271) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]urea is CC(C)(C)c1ccc(C(=O)N2CCN(c3ccc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)CC2)cc1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]urea?
The InChIKey is JARBWCJWKJYBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F6N4O2/c1-28(2,3)20-6-4-19(5-7-20)26(41)40-14-12-39(13-15-40)25-10-8-23(9-11-25)37-27(42)38-24-17-21(29(31,32)33)16-22(18-24)30(34,35)36/h4-11,16-18H,12-15H2,1-3H3,(H2,37,38,42).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]urea has a molecular weight of 592.58 g/mol, XLogP of 7.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]urea is sourced from PubChem (CID 3955271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).