1-[2-[4-(4-methylphenyl)piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea

C31H28F6N6O3 — CID 59763872

IUPAC1-[2-[4-(4-methylphenyl)piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCc1ccc(N2CCN(C(=O)c3nc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cn3Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C31H28F6N6O3/c1-20-2-10-24(11-3-20)41-14-16-42(17-15-41)28(44)27-39-26(19-43(27)18-21-4-6-22(7-5-21)30(32,33)34)40-29(45)38-23-8-12-25(13-9-23)46-31(35,36)37/h2-13,19H,14-18H2,1H3,(H2,38,40,45)
InChIKeySITHNJJIQXOHLO-UHFFFAOYSA-N
MW646.59 g/mol
LogP6.76
Rot. Bonds7

About 1-[2-[4-(4-methylphenyl)piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-[4-(4-methylphenyl)piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 59763872) has the molecular formula C31H28F6N6O3 and a molecular weight of 646.59 g/mol. Its IUPAC name is 1-[2-[4-(4-methylphenyl)piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-[4-(4-methylphenyl)piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID59763872
Molecular FormulaC31H28F6N6O3
Molecular Weight646.59 g/mol
Exact Mass646.21
IUPAC Name1-[2-[4-(4-methylphenyl)piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCc1ccc(N2CCN(C(=O)c3nc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cn3Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C31H28F6N6O3/c1-20-2-10-24(11-3-20)41-14-16-42(17-15-41)28(44)27-39-26(19-43(27)18-21-4-6-22(7-5-21)30(32,33)34)40-29(45)38-23-8-12-25(13-9-23)46-31(35,36)37/h2-13,19H,14-18H2,1H3,(H2,38,40,45)
InChIKeySITHNJJIQXOHLO-UHFFFAOYSA-N
XLogP6.76
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.59
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-[2-[4-(4-methylphenyl)piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[4-[4-[hydroxy(oxido)amino]phenyl]piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 143282280
2-[methyl-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 2-chloroacetate
CID 88886430
(2S)-2-(dimethylamino)-4-[[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]butanoic acid
CID 87406998
1-(3,3-dichloroprop-2-enyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxylic acid
CID 59421771
1-[2-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-1-methylimidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 59763844
4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 3867518
1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 2809988
1-benzyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421929
1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea
CID 42663789
2-[[4-[[4-(1,1-difluoroprop-2-enoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 3-methyl-5-(methylidene-λ3-iodanyl)-3-[2-(methylidene-λ3-iodanyl)ethyl]pentanoate
CID 147965033
N-(2-chloroethyl)-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421757
2-[4-(4-methylbenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9020888

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-methylphenyl)piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-[4-(4-methylphenyl)piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 59763872) is 1-[2-[4-(4-methylphenyl)piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-[4-(4-methylphenyl)piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-[4-(4-methylphenyl)piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea is Cc1ccc(N2CCN(C(=O)c3nc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cn3Cc3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 1-[2-[4-(4-methylphenyl)piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is SITHNJJIQXOHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F6N6O3/c1-20-2-10-24(11-3-20)41-14-16-42(17-15-41)28(44)27-39-26(19-43(27)18-21-4-6-22(7-5-21)30(32,33)34)40-29(45)38-23-8-12-25(13-9-23)46-31(35,36)37/h2-13,19H,14-18H2,1H3,(H2,38,40,45).
What are the key properties of 1-[2-[4-(4-methylphenyl)piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-[4-(4-methylphenyl)piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 646.59 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-methylphenyl)piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 59763872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).