1-[[3-[2-[3-[[[4-(dimethylsulfamoyl)phenyl]carbamoyl-propan-2-ylamino]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]-5-(4-fluoro-2-pyridinyl)phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea

C45H47F4N7O5S2 — CID 162592760

IUPAC1-[[3-[2-[3-[[[4-(dimethylsulfamoyl)phenyl]carbamoyl-propan-2-ylamino]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]-5-(4-fluoro-2-pyridinyl)phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(C)N(CC1=CC(=C2SC=CN2c2cc(CN(C(=O)Nc3ccc(OC(F)(F)F)cc3)C(C)C)cc(-c3cc(F)ccn3)c2)CC=C1)C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C45H47F4N7O5S2/c1-29(2)55(43(57)52-37-12-16-40(17-13-37)63(59,60)53(5)6)27-31-8-7-9-33(22-31)42-54(20-21-62-42)38-24-32(23-34(25-38)41-26-35(46)18-19-50-41)28-56(30(3)4)44(58)51-36-10-14-39(15-11-36)61-45(47,48)49/h7-8,10-26,29-30H,9,27-28H2,1-6H3,(H,51,58)(H,52,57)
InChIKeyCFSAFBQWXSWUAW-UHFFFAOYSA-N
MW906.04 g/mol
LogP10.54
Rot. Bonds13

About 1-[[3-[2-[3-[[[4-(dimethylsulfamoyl)phenyl]carbamoyl-propan-2-ylamino]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]-5-(4-fluoro-2-pyridinyl)phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea

1-[[3-[2-[3-[[[4-(dimethylsulfamoyl)phenyl]carbamoyl-propan-2-ylamino]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]-5-(4-fluoro-2-pyridinyl)phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 162592760) has the molecular formula C45H47F4N7O5S2 and a molecular weight of 906.04 g/mol. Its IUPAC name is 1-[[3-[2-[3-[[[4-(dimethylsulfamoyl)phenyl]carbamoyl-propan-2-ylamino]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]-5-(4-fluoro-2-pyridinyl)phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[[3-[2-[3-[[[4-(dimethylsulfamoyl)phenyl]carbamoyl-propan-2-ylamino]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]-5-(4-fluoro-2-pyridinyl)phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID162592760
Molecular FormulaC45H47F4N7O5S2
Molecular Weight906.04 g/mol
Exact Mass905.30
IUPAC Name1-[[3-[2-[3-[[[4-(dimethylsulfamoyl)phenyl]carbamoyl-propan-2-ylamino]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]-5-(4-fluoro-2-pyridinyl)phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(C)N(CC1=CC(=C2SC=CN2c2cc(CN(C(=O)Nc3ccc(OC(F)(F)F)cc3)C(C)C)cc(-c3cc(F)ccn3)c2)CC=C1)C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C45H47F4N7O5S2/c1-29(2)55(43(57)52-37-12-16-40(17-13-37)63(59,60)53(5)6)27-31-8-7-9-33(22-31)42-54(20-21-62-42)38-24-32(23-34(25-38)41-26-35(46)18-19-50-41)28-56(30(3)4)44(58)51-36-10-14-39(15-11-36)61-45(47,48)49/h7-8,10-26,29-30H,9,27-28H2,1-6H3,(H,51,58)(H,52,57)
InChIKeyCFSAFBQWXSWUAW-UHFFFAOYSA-N
XLogP10.54
TPSA127.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.04
LogP ≤ 510.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[[3-[2-[3-[[[4-(dimethylsulfamoyl)phenyl]carbamoyl-propan-2-ylamino]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]-5-(4-fluoro-2-pyridinyl)phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea with MolForge

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Related Compounds

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
1-[[3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea
CID 90014582
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
5-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 170752801
2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]but-2-enamide
CID 123810355
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-(trifluoromethoxy)benzamide
CID 3488603
ethyl 2-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]-1,3-oxazole-4-carboxylate
CID 118073326
5-(dimethylsulfamoyl)-2-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 26289008
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111071899
2-[(3-fluorophenyl)methyl-methylamino]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 47007628
[4-[[(4-bromophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3275288
3-[4-(2-fluorobut-3-en-2-yloxy)phenyl]-1-[[3-(6-methoxyquinolin-3-yl)phenyl]methyl]-1-propan-2-ylurea
CID 123432033

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-[3-[[[4-(dimethylsulfamoyl)phenyl]carbamoyl-propan-2-ylamino]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]-5-(4-fluoro-2-pyridinyl)phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[[3-[2-[3-[[[4-(dimethylsulfamoyl)phenyl]carbamoyl-propan-2-ylamino]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]-5-(4-fluoro-2-pyridinyl)phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea (CID 162592760) is 1-[[3-[2-[3-[[[4-(dimethylsulfamoyl)phenyl]carbamoyl-propan-2-ylamino]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]-5-(4-fluoro-2-pyridinyl)phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[[3-[2-[3-[[[4-(dimethylsulfamoyl)phenyl]carbamoyl-propan-2-ylamino]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]-5-(4-fluoro-2-pyridinyl)phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[[3-[2-[3-[[[4-(dimethylsulfamoyl)phenyl]carbamoyl-propan-2-ylamino]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]-5-(4-fluoro-2-pyridinyl)phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea is CC(C)N(CC1=CC(=C2SC=CN2c2cc(CN(C(=O)Nc3ccc(OC(F)(F)F)cc3)C(C)C)cc(-c3cc(F)ccn3)c2)CC=C1)C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 1-[[3-[2-[3-[[[4-(dimethylsulfamoyl)phenyl]carbamoyl-propan-2-ylamino]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]-5-(4-fluoro-2-pyridinyl)phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is CFSAFBQWXSWUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47F4N7O5S2/c1-29(2)55(43(57)52-37-12-16-40(17-13-37)63(59,60)53(5)6)27-31-8-7-9-33(22-31)42-54(20-21-62-42)38-24-32(23-34(25-38)41-26-35(46)18-19-50-41)28-56(30(3)4)44(58)51-36-10-14-39(15-11-36)61-45(47,48)49/h7-8,10-26,29-30H,9,27-28H2,1-6H3,(H,51,58)(H,52,57).
What are the key properties of 1-[[3-[2-[3-[[[4-(dimethylsulfamoyl)phenyl]carbamoyl-propan-2-ylamino]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]-5-(4-fluoro-2-pyridinyl)phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea?
1-[[3-[2-[3-[[[4-(dimethylsulfamoyl)phenyl]carbamoyl-propan-2-ylamino]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]-5-(4-fluoro-2-pyridinyl)phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 906.04 g/mol, XLogP of 10.54, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-[3-[[[4-(dimethylsulfamoyl)phenyl]carbamoyl-propan-2-ylamino]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]-5-(4-fluoro-2-pyridinyl)phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 162592760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).