1-[4-butoxy-3-(trifluoromethyl)phenyl]-1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]urea;1-[4-[methyl(pentyl)amino]-3-(trifluoromethyl)phenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea

C44H44F8N8O3S2 — CID 87717869

IUPAC1-[4-butoxy-3-(trifluoromethyl)phenyl]-1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]urea;1-[4-[methyl(pentyl)amino]-3-(trifluoromethyl)phenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea
SMILESCCCCCN(C)c1ccc(N(C(N)=O)c2nc(-c3ccc(C)nc3)cs2)cc1C(F)(F)F.CCCCOc1ccc(N(C(N)=O)c2nc(-c3ccc(F)c(F)c3)cs2)cc1C(F)(F)F
InChIInChI=1S/C23H26F3N5OS.C21H18F5N3O2S/c1-4-5-6-11-30(3)20-10-9-17(12-18(20)23(24,25)26)31(21(27)32)22-29-19(14-33-22)16-8-7-15(2)28-13-16;1-2-3-8-31-18-7-5-13(10-14(18)21(24,25)26)29(19(27)30)20-28-17(11-32-20)12-4-6-15(22)16(23)9-12/h7-10,12-14H,4-6,11H2,1-3H3,(H2,27,32);4-7,9-11H,2-3,8H2,1H3,(H2,27,30)
InChIKeyZFOTZQYIMPPYNA-UHFFFAOYSA-N
MW949.01 g/mol
LogP12.88
Rot. Bonds15

About 1-[4-butoxy-3-(trifluoromethyl)phenyl]-1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]urea;1-[4-[methyl(pentyl)amino]-3-(trifluoromethyl)phenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea

1-[4-butoxy-3-(trifluoromethyl)phenyl]-1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]urea;1-[4-[methyl(pentyl)amino]-3-(trifluoromethyl)phenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea (PubChem CID 87717869) has the molecular formula C44H44F8N8O3S2 and a molecular weight of 949.01 g/mol. Its IUPAC name is 1-[4-butoxy-3-(trifluoromethyl)phenyl]-1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]urea;1-[4-[methyl(pentyl)amino]-3-(trifluoromethyl)phenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[4-butoxy-3-(trifluoromethyl)phenyl]-1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]urea;1-[4-[methyl(pentyl)amino]-3-(trifluoromethyl)phenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea
PubChem CID87717869
Molecular FormulaC44H44F8N8O3S2
Molecular Weight949.01 g/mol
Exact Mass948.29
IUPAC Name1-[4-butoxy-3-(trifluoromethyl)phenyl]-1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]urea;1-[4-[methyl(pentyl)amino]-3-(trifluoromethyl)phenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea
SMILESCCCCCN(C)c1ccc(N(C(N)=O)c2nc(-c3ccc(C)nc3)cs2)cc1C(F)(F)F.CCCCOc1ccc(N(C(N)=O)c2nc(-c3ccc(F)c(F)c3)cs2)cc1C(F)(F)F
InChIInChI=1S/C23H26F3N5OS.C21H18F5N3O2S/c1-4-5-6-11-30(3)20-10-9-17(12-18(20)23(24,25)26)31(21(27)32)22-29-19(14-33-22)16-8-7-15(2)28-13-16;1-2-3-8-31-18-7-5-13(10-14(18)21(24,25)26)29(19(27)30)20-28-17(11-32-20)12-4-6-15(22)16(23)9-12/h7-10,12-14H,4-6,11H2,1-3H3,(H2,27,32);4-7,9-11H,2-3,8H2,1H3,(H2,27,30)
InChIKeyZFOTZQYIMPPYNA-UHFFFAOYSA-N
XLogP12.88
TPSA143.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.01
LogP ≤ 512.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-butoxy-3-(trifluoromethyl)phenyl]-1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]urea;1-[4-[methyl(pentyl)amino]-3-(trifluoromethyl)phenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea with MolForge

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Related Compounds

2-(dimethylamino)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-[4-(3-pyridyl)thiazol-2-yl]acetamide
CID 24895869
1-[4-Pentoxy-3-(trifluoromethyl)phenyl]-1-[4-(3-pyridyl)thiazol-2-yl]urea
CID 24895921
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-[4-(3-pyridyl)thiazol-2-yl]formamide
CID 24895922
2-hydroxy-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-[4-(3-pyridyl)thiazol-2-yl]acetamide
CID 24896021
1-[4-(2-Methyl-3-pyridyl)thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea
CID 24896071
3-Ethyl-1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-[4-(3-pyridyl)thiazol-2-yl]urea
CID 24896115
3-Tert-butyl-1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-[4-(3-pyridyl)thiazol-2-yl]urea
CID 24896116
1-[4-Pentoxy-3-(trifluoromethyl)phenyl]-3-phenyl-1-[4-(3-pyridyl)thiazol-2-yl]urea
CID 24896118
1-[4-Methoxy-3-(trifluoromethyl)phenyl]-1-[4-(3-pyridyl)thiazol-2-yl]urea
CID 24896120
1-(3-Fluoro-4-pentoxy-phenyl)-1-[4-(3-pyridyl)thiazol-2-yl]urea
CID 24896165
[N-[5-fluoro-4-(3-pyridyl)thiazol-2-yl]-4-octoxy-3-(trifluoromethyl)anilino]methyl 2,2-dimethylpropanoate
CID 24896210
N-[(E)-ethylideneamino]-N-[4-octoxy-3-(trifluoromethyl)phenyl]-4-(3-pyridyl)thiazol-2-amine
CID 24896211

Frequently Asked Questions

What is the IUPAC name of 1-[4-butoxy-3-(trifluoromethyl)phenyl]-1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]urea;1-[4-[methyl(pentyl)amino]-3-(trifluoromethyl)phenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[4-butoxy-3-(trifluoromethyl)phenyl]-1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]urea;1-[4-[methyl(pentyl)amino]-3-(trifluoromethyl)phenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea (CID 87717869) is 1-[4-butoxy-3-(trifluoromethyl)phenyl]-1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]urea;1-[4-[methyl(pentyl)amino]-3-(trifluoromethyl)phenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[4-butoxy-3-(trifluoromethyl)phenyl]-1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]urea;1-[4-[methyl(pentyl)amino]-3-(trifluoromethyl)phenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[4-butoxy-3-(trifluoromethyl)phenyl]-1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]urea;1-[4-[methyl(pentyl)amino]-3-(trifluoromethyl)phenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea is CCCCCN(C)c1ccc(N(C(N)=O)c2nc(-c3ccc(C)nc3)cs2)cc1C(F)(F)F.CCCCOc1ccc(N(C(N)=O)c2nc(-c3ccc(F)c(F)c3)cs2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-butoxy-3-(trifluoromethyl)phenyl]-1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]urea;1-[4-[methyl(pentyl)amino]-3-(trifluoromethyl)phenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea?
The InChIKey is ZFOTZQYIMPPYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5OS.C21H18F5N3O2S/c1-4-5-6-11-30(3)20-10-9-17(12-18(20)23(24,25)26)31(21(27)32)22-29-19(14-33-22)16-8-7-15(2)28-13-16;1-2-3-8-31-18-7-5-13(10-14(18)21(24,25)26)29(19(27)30)20-28-17(11-32-20)12-4-6-15(22)16(23)9-12/h7-10,12-14H,4-6,11H2,1-3H3,(H2,27,32);4-7,9-11H,2-3,8H2,1H3,(H2,27,30).
What are the key properties of 1-[4-butoxy-3-(trifluoromethyl)phenyl]-1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]urea;1-[4-[methyl(pentyl)amino]-3-(trifluoromethyl)phenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea?
1-[4-butoxy-3-(trifluoromethyl)phenyl]-1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]urea;1-[4-[methyl(pentyl)amino]-3-(trifluoromethyl)phenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea has a molecular weight of 949.01 g/mol, XLogP of 12.88, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-butoxy-3-(trifluoromethyl)phenyl]-1-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]urea;1-[4-[methyl(pentyl)amino]-3-(trifluoromethyl)phenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87717869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).