1-propan-2-yl-1-[[3-[4-[2-[4-[[propan-2-yl-[[3-(1,3-thiazol-2-yl)phenyl]methyl]carbamoyl]amino]phenyl]propyl]-1,3-thiazol-2-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea

C44H45F3N6O3S2 — CID 162592763

IUPAC1-propan-2-yl-1-[[3-[4-[2-[4-[[propan-2-yl-[[3-(1,3-thiazol-2-yl)phenyl]methyl]carbamoyl]amino]phenyl]propyl]-1,3-thiazol-2-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(Cc1csc(-c2cccc(CN(C(=O)Nc3ccc(OC(F)(F)F)cc3)C(C)C)c2)n1)c1ccc(NC(=O)N(Cc2cccc(-c3nccs3)c2)C(C)C)cc1
InChIInChI=1S/C44H45F3N6O3S2/c1-28(2)52(25-31-8-6-10-34(23-31)40-48-20-21-57-40)42(54)50-36-14-12-33(13-15-36)30(5)22-38-27-58-41(49-38)35-11-7-9-32(24-35)26-53(29(3)4)43(55)51-37-16-18-39(19-17-37)56-44(45,46)47/h6-21,23-24,27-30H,22,25-26H2,1-5H3,(H,50,54)(H,51,55)
InChIKeyYGHZNEOHGDGNHK-UHFFFAOYSA-N
MW827.01 g/mol
LogP12.06
Rot. Bonds14

About 1-propan-2-yl-1-[[3-[4-[2-[4-[[propan-2-yl-[[3-(1,3-thiazol-2-yl)phenyl]methyl]carbamoyl]amino]phenyl]propyl]-1,3-thiazol-2-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-propan-2-yl-1-[[3-[4-[2-[4-[[propan-2-yl-[[3-(1,3-thiazol-2-yl)phenyl]methyl]carbamoyl]amino]phenyl]propyl]-1,3-thiazol-2-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 162592763) has the molecular formula C44H45F3N6O3S2 and a molecular weight of 827.01 g/mol. Its IUPAC name is 1-propan-2-yl-1-[[3-[4-[2-[4-[[propan-2-yl-[[3-(1,3-thiazol-2-yl)phenyl]methyl]carbamoyl]amino]phenyl]propyl]-1,3-thiazol-2-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-propan-2-yl-1-[[3-[4-[2-[4-[[propan-2-yl-[[3-(1,3-thiazol-2-yl)phenyl]methyl]carbamoyl]amino]phenyl]propyl]-1,3-thiazol-2-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID162592763
Molecular FormulaC44H45F3N6O3S2
Molecular Weight827.01 g/mol
Exact Mass826.29
IUPAC Name1-propan-2-yl-1-[[3-[4-[2-[4-[[propan-2-yl-[[3-(1,3-thiazol-2-yl)phenyl]methyl]carbamoyl]amino]phenyl]propyl]-1,3-thiazol-2-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(Cc1csc(-c2cccc(CN(C(=O)Nc3ccc(OC(F)(F)F)cc3)C(C)C)c2)n1)c1ccc(NC(=O)N(Cc2cccc(-c3nccs3)c2)C(C)C)cc1
InChIInChI=1S/C44H45F3N6O3S2/c1-28(2)52(25-31-8-6-10-34(23-31)40-48-20-21-57-40)42(54)50-36-14-12-33(13-15-36)30(5)22-38-27-58-41(49-38)35-11-7-9-32(24-35)26-53(29(3)4)43(55)51-37-16-18-39(19-17-37)56-44(45,46)47/h6-21,23-24,27-30H,22,25-26H2,1-5H3,(H,50,54)(H,51,55)
InChIKeyYGHZNEOHGDGNHK-UHFFFAOYSA-N
XLogP12.06
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.01
LogP ≤ 512.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-propan-2-yl-1-[[3-[4-[2-[4-[[propan-2-yl-[[3-(1,3-thiazol-2-yl)phenyl]methyl]carbamoyl]amino]phenyl]propyl]-1,3-thiazol-2-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea with MolForge

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Related Compounds

3-(4-bromophenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea
CID 90015026
1-[[3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea
CID 90014582
3-(3,5-dichlorophenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea
CID 90014455
ethyl 2-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]-1,3-oxazole-4-carboxylate
CID 118073326
3-[4-[3-[2-[3-[[5,5-dimethyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]phenyl]phenyl]-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea
CID 162592764
3-(5-tert-butyl-2-methoxyphenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea
CID 90014051
3-[4-(2-fluorobut-3-en-2-yloxy)phenyl]-1-[[3-(6-methoxyquinolin-3-yl)phenyl]methyl]-1-propan-2-ylurea
CID 123432033
N'-methyl-N-propan-2-yl-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]ethanimidamide
CID 123946042
1-[(4-methoxyphenyl)methyl]-1-methyl-3-[3-(1,3-thiazol-2-yl)phenyl]urea
CID 87035840
N'-methyl-N-propan-2-yl-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]propanimidamide
CID 123278346
5-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 170752801
1-benzyl-1-propan-2-yl-3-(1,3-thiazol-2-yl)urea
CID 47363759

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-1-[[3-[4-[2-[4-[[propan-2-yl-[[3-(1,3-thiazol-2-yl)phenyl]methyl]carbamoyl]amino]phenyl]propyl]-1,3-thiazol-2-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-propan-2-yl-1-[[3-[4-[2-[4-[[propan-2-yl-[[3-(1,3-thiazol-2-yl)phenyl]methyl]carbamoyl]amino]phenyl]propyl]-1,3-thiazol-2-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 162592763) is 1-propan-2-yl-1-[[3-[4-[2-[4-[[propan-2-yl-[[3-(1,3-thiazol-2-yl)phenyl]methyl]carbamoyl]amino]phenyl]propyl]-1,3-thiazol-2-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-propan-2-yl-1-[[3-[4-[2-[4-[[propan-2-yl-[[3-(1,3-thiazol-2-yl)phenyl]methyl]carbamoyl]amino]phenyl]propyl]-1,3-thiazol-2-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-propan-2-yl-1-[[3-[4-[2-[4-[[propan-2-yl-[[3-(1,3-thiazol-2-yl)phenyl]methyl]carbamoyl]amino]phenyl]propyl]-1,3-thiazol-2-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea is CC(Cc1csc(-c2cccc(CN(C(=O)Nc3ccc(OC(F)(F)F)cc3)C(C)C)c2)n1)c1ccc(NC(=O)N(Cc2cccc(-c3nccs3)c2)C(C)C)cc1.
What is the InChIKey of 1-propan-2-yl-1-[[3-[4-[2-[4-[[propan-2-yl-[[3-(1,3-thiazol-2-yl)phenyl]methyl]carbamoyl]amino]phenyl]propyl]-1,3-thiazol-2-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is YGHZNEOHGDGNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45F3N6O3S2/c1-28(2)52(25-31-8-6-10-34(23-31)40-48-20-21-57-40)42(54)50-36-14-12-33(13-15-36)30(5)22-38-27-58-41(49-38)35-11-7-9-32(24-35)26-53(29(3)4)43(55)51-37-16-18-39(19-17-37)56-44(45,46)47/h6-21,23-24,27-30H,22,25-26H2,1-5H3,(H,50,54)(H,51,55).
What are the key properties of 1-propan-2-yl-1-[[3-[4-[2-[4-[[propan-2-yl-[[3-(1,3-thiazol-2-yl)phenyl]methyl]carbamoyl]amino]phenyl]propyl]-1,3-thiazol-2-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-propan-2-yl-1-[[3-[4-[2-[4-[[propan-2-yl-[[3-(1,3-thiazol-2-yl)phenyl]methyl]carbamoyl]amino]phenyl]propyl]-1,3-thiazol-2-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 827.01 g/mol, XLogP of 12.06, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-1-[[3-[4-[2-[4-[[propan-2-yl-[[3-(1,3-thiazol-2-yl)phenyl]methyl]carbamoyl]amino]phenyl]propyl]-1,3-thiazol-2-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 162592763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).