1-(4-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C45H36F4N10O2S2 — CID 161039035

IUPAC1-(4-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)Nc2ccc(F)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C23H18F3N5OS.C22H18FN5OS/c1-14-4-7-18(29-21(32)28-17-8-5-16(6-9-17)23(24,25)26)11-19(14)30-22-31-20(13-33-22)15-3-2-10-27-12-15;1-14-4-7-18(26-21(29)25-17-8-5-16(23)6-9-17)11-19(14)27-22-28-20(13-30-22)15-3-2-10-24-12-15/h2-13H,1H3,(H,30,31)(H2,28,29,32);2-13H,1H3,(H,27,28)(H2,25,26,29)
InChIKeyUAQGMIZGSIOLRM-UHFFFAOYSA-N
MW888.98 g/mol
LogP12.96
Rot. Bonds10

About 1-(4-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-(4-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 161039035) has the molecular formula C45H36F4N10O2S2 and a molecular weight of 888.98 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID161039035
Molecular FormulaC45H36F4N10O2S2
Molecular Weight888.98 g/mol
Exact Mass888.24
IUPAC Name1-(4-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)Nc2ccc(F)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C23H18F3N5OS.C22H18FN5OS/c1-14-4-7-18(29-21(32)28-17-8-5-16(6-9-17)23(24,25)26)11-19(14)30-22-31-20(13-33-22)15-3-2-10-27-12-15;1-14-4-7-18(26-21(29)25-17-8-5-16(23)6-9-17)11-19(14)27-22-28-20(13-30-22)15-3-2-10-24-12-15/h2-13H,1H3,(H,30,31)(H2,28,29,32);2-13H,1H3,(H,27,28)(H2,25,26,29)
InChIKeyUAQGMIZGSIOLRM-UHFFFAOYSA-N
XLogP12.96
TPSA157.88 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.98
LogP ≤ 512.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 1-(4-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

4-[5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 139227750
N-(3-fluorophenyl)-2-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-4-yl]acetamide
CID 72708308
N-(3-fluorophenyl)-2-[2-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]-1,3-thiazol-4-yl]acetamide
CID 72708310
N-(3-fluorophenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazole-4-carboxamide
CID 72708354
N-(3-fluorophenyl)-2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]acetamide
CID 139215778
4-[5-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]-3-pyridinyl]-N-(2-fluorophenyl)-1,3-thiazol-2-amine
CID 139227746
4-[5-[2-(3-fluoroanilino)-1,3-thiazol-4-yl]-3-pyridinyl]-N-(3-fluorophenyl)-1,3-thiazol-2-amine
CID 139227747
4-[4-[5-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]-3-pyridinyl]phenyl]-N-(2-fluorophenyl)-1,3-thiazol-2-amine
CID 139227754
1-[4-Methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 10073378
1-(2-Fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea
CID 10251506
1-(4-Fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea
CID 10364777
N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 10371151

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 161039035) is 1-(4-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)Nc2ccc(F)cc2)cc1Nc1nc(-c2cccnc2)cs1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is UAQGMIZGSIOLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5OS.C22H18FN5OS/c1-14-4-7-18(29-21(32)28-17-8-5-16(6-9-17)23(24,25)26)11-19(14)30-22-31-20(13-33-22)15-3-2-10-27-12-15;1-14-4-7-18(26-21(29)25-17-8-5-16(23)6-9-17)11-19(14)27-22-28-20(13-30-22)15-3-2-10-24-12-15/h2-13H,1H3,(H,30,31)(H2,28,29,32);2-13H,1H3,(H,27,28)(H2,25,26,29).
What are the key properties of 1-(4-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-(4-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 888.98 g/mol, XLogP of 12.96, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 161039035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).