1-(2-fluorophenyl)-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C45H36F4N10O4 — CID 158834841

IUPAC1-(2-fluorophenyl)-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1Nc1ncc(-c2cccnc2)o1.Cc1ccc(NC(=O)Nc2ccccc2F)cc1Nc1ncc(-c2cccnc2)o1
InChIInChI=1S/C23H18F3N5O2.C22H18FN5O2/c1-14-4-7-18(30-21(32)29-17-8-5-16(6-9-17)23(24,25)26)11-19(14)31-22-28-13-20(33-22)15-3-2-10-27-12-15;1-14-8-9-16(26-21(29)27-18-7-3-2-6-17(18)23)11-19(14)28-22-25-13-20(30-22)15-5-4-10-24-12-15/h2-13H,1H3,(H,28,31)(H2,29,30,32);2-13H,1H3,(H,25,28)(H2,26,27,29)
InChIKeyIXMRULHDIIJVIO-UHFFFAOYSA-N
MW856.84 g/mol
LogP12.02
Rot. Bonds10

About 1-(2-fluorophenyl)-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-(2-fluorophenyl)-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 158834841) has the molecular formula C45H36F4N10O4 and a molecular weight of 856.84 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID158834841
Molecular FormulaC45H36F4N10O4
Molecular Weight856.84 g/mol
Exact Mass856.29
IUPAC Name1-(2-fluorophenyl)-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1Nc1ncc(-c2cccnc2)o1.Cc1ccc(NC(=O)Nc2ccccc2F)cc1Nc1ncc(-c2cccnc2)o1
InChIInChI=1S/C23H18F3N5O2.C22H18FN5O2/c1-14-4-7-18(30-21(32)29-17-8-5-16(6-9-17)23(24,25)26)11-19(14)31-22-28-13-20(33-22)15-3-2-10-27-12-15;1-14-8-9-16(26-21(29)27-18-7-3-2-6-17(18)23)11-19(14)28-22-25-13-20(30-22)15-5-4-10-24-12-15/h2-13H,1H3,(H,28,31)(H2,29,30,32);2-13H,1H3,(H,25,28)(H2,26,27,29)
InChIKeyIXMRULHDIIJVIO-UHFFFAOYSA-N
XLogP12.02
TPSA184.16 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.84
LogP ≤ 512.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 1-(2-fluorophenyl)-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 11305537
1-[4-(iodomethyl)phenyl]-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea
CID 89327547
4-methyl-N-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]pentanamide
CID 11371968
1-[4-methyl-3-[(5-propyl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 59314447
4-methyl-1-N-(5-phenyl-1,3-oxazol-2-yl)-3-N-(5-pyridin-4-yl-1,3-oxazol-2-yl)benzene-1,3-diamine
CID 11395732
N-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-piperazin-1-ylpropanamide
CID 11246764
1-(2-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea;1-(2-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea
CID 158018079
4-methyl-N-[2-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]anilino]-2-oxo-1-piperazin-1-ylethyl]-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]benzamide
CID 173151347
1-[3-[2-[4-(trifluoromethyl)anilino]-1,3-oxazol-5-yl]phenyl]ethanone
CID 157392121
1-(4-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea
CID 135393863
3-[2-(2-fluoroanilino)-1,3-oxazol-5-yl]benzoic acid
CID 139434520
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrobromide
CID 66555548

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2-fluorophenyl)-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 158834841) is 1-(2-fluorophenyl)-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1Nc1ncc(-c2cccnc2)o1.Cc1ccc(NC(=O)Nc2ccccc2F)cc1Nc1ncc(-c2cccnc2)o1.
What is the InChIKey of 1-(2-fluorophenyl)-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is IXMRULHDIIJVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O2.C22H18FN5O2/c1-14-4-7-18(30-21(32)29-17-8-5-16(6-9-17)23(24,25)26)11-19(14)31-22-28-13-20(33-22)15-3-2-10-27-12-15;1-14-8-9-16(26-21(29)27-18-7-3-2-6-17(18)23)11-19(14)28-22-25-13-20(30-22)15-5-4-10-24-12-15/h2-13H,1H3,(H,28,31)(H2,29,30,32);2-13H,1H3,(H,25,28)(H2,26,27,29).
What are the key properties of 1-(2-fluorophenyl)-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-(2-fluorophenyl)-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 856.84 g/mol, XLogP of 12.02, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]urea;1-[4-methyl-3-[(5-pyridin-3-yl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 158834841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).