1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)-1-[(1-methylindazol-4-yl)carbamoyl-[[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methyl]amino]urea

C44H48F6N8O2 — CID 123649734

IUPAC1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)-1-[(1-methylindazol-4-yl)carbamoyl-[[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methyl]amino]urea
SMILESCC(C)Cc1cc(C(F)(F)F)ccc1CN(C(=O)Nc1cccc2c1cnn2C)N(Cc1ccc(C(F)(F)F)cc1CCC(C)(C)C)C(=O)Nc1cccc2c1cnn2C
InChIInChI=1S/C44H48F6N8O2/c1-27(2)20-31-22-33(44(48,49)50)17-15-30(31)26-58(41(60)54-37-11-9-13-39-35(37)24-52-56(39)7)57(40(59)53-36-10-8-12-38-34(36)23-51-55(38)6)25-29-14-16-32(43(45,46)47)21-28(29)18-19-42(3,4)5/h8-17,21-24,27H,18-20,25-26H2,1-7H3,(H,53,59)(H,54,60)
InChIKeyMNLVZXCCPPRGAN-UHFFFAOYSA-N
MW834.91 g/mol
LogP11.36
Rot. Bonds10

About 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)-1-[(1-methylindazol-4-yl)carbamoyl-[[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methyl]amino]urea

1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)-1-[(1-methylindazol-4-yl)carbamoyl-[[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methyl]amino]urea (PubChem CID 123649734) has the molecular formula C44H48F6N8O2 and a molecular weight of 834.91 g/mol. Its IUPAC name is 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)-1-[(1-methylindazol-4-yl)carbamoyl-[[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methyl]amino]urea.

Molecular Properties

Compound Name1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)-1-[(1-methylindazol-4-yl)carbamoyl-[[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methyl]amino]urea
PubChem CID123649734
Molecular FormulaC44H48F6N8O2
Molecular Weight834.91 g/mol
Exact Mass834.38
IUPAC Name1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)-1-[(1-methylindazol-4-yl)carbamoyl-[[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methyl]amino]urea
SMILESCC(C)Cc1cc(C(F)(F)F)ccc1CN(C(=O)Nc1cccc2c1cnn2C)N(Cc1ccc(C(F)(F)F)cc1CCC(C)(C)C)C(=O)Nc1cccc2c1cnn2C
InChIInChI=1S/C44H48F6N8O2/c1-27(2)20-31-22-33(44(48,49)50)17-15-30(31)26-58(41(60)54-37-11-9-13-39-35(37)24-52-56(39)7)57(40(59)53-36-10-8-12-38-34(36)23-51-55(38)6)25-29-14-16-32(43(45,46)47)21-28(29)18-19-42(3,4)5/h8-17,21-24,27H,18-20,25-26H2,1-7H3,(H,53,59)(H,54,60)
InChIKeyMNLVZXCCPPRGAN-UHFFFAOYSA-N
XLogP11.36
TPSA100.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.91
LogP ≤ 511.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,1-dimethyl-3-(1-methylindazol-4-yl)urea
CID 171763124
1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea
CID 46890601
1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methyl-5,6-dihydroindazol-4-yl)urea
CID 162562385
2-methyl-4-[(1-methylindazol-4-yl)amino]-4-oxo-2-phenylbutanoic acid
CID 167803661
1-[(1-ethylpyrazol-4-yl)methyl]-1-methyl-3-(1-methylindazol-4-yl)urea
CID 154841350
5,5-dimethyl-2-[(1-methylindazol-4-yl)methylamino]hexanoic acid
CID 175558811
3-(1-methylindazol-4-yl)-1-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]-1-sulfanylurea
CID 87944360
1-[(2-fluorophenyl)methyl]-3-(1-methylindazol-4-yl)urea
CID 22337656
1,1,1-trifluoro-2-[[(1-methylindazol-4-yl)amino]methyl]pentan-2-ol
CID 154338736
4-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylic acid
CID 151849875
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate
CID 90031277
N-(1-methylindazol-4-yl)piperazine-1-carboxamide
CID 152683941

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)-1-[(1-methylindazol-4-yl)carbamoyl-[[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methyl]amino]urea?
The IUPAC name of 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)-1-[(1-methylindazol-4-yl)carbamoyl-[[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methyl]amino]urea (CID 123649734) is 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)-1-[(1-methylindazol-4-yl)carbamoyl-[[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methyl]amino]urea.
What is the SMILES notation for 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)-1-[(1-methylindazol-4-yl)carbamoyl-[[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methyl]amino]urea?
The canonical SMILES for 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)-1-[(1-methylindazol-4-yl)carbamoyl-[[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methyl]amino]urea is CC(C)Cc1cc(C(F)(F)F)ccc1CN(C(=O)Nc1cccc2c1cnn2C)N(Cc1ccc(C(F)(F)F)cc1CCC(C)(C)C)C(=O)Nc1cccc2c1cnn2C.
What is the InChIKey of 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)-1-[(1-methylindazol-4-yl)carbamoyl-[[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methyl]amino]urea?
The InChIKey is MNLVZXCCPPRGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48F6N8O2/c1-27(2)20-31-22-33(44(48,49)50)17-15-30(31)26-58(41(60)54-37-11-9-13-39-35(37)24-52-56(39)7)57(40(59)53-36-10-8-12-38-34(36)23-51-55(38)6)25-29-14-16-32(43(45,46)47)21-28(29)18-19-42(3,4)5/h8-17,21-24,27H,18-20,25-26H2,1-7H3,(H,53,59)(H,54,60).
What are the key properties of 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)-1-[(1-methylindazol-4-yl)carbamoyl-[[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methyl]amino]urea?
1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)-1-[(1-methylindazol-4-yl)carbamoyl-[[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methyl]amino]urea has a molecular weight of 834.91 g/mol, XLogP of 11.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)-1-[(1-methylindazol-4-yl)carbamoyl-[[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methyl]amino]urea is sourced from PubChem (CID 123649734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).