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

C21H21F3N4O2 — CID 59314447

IUPAC1-[4-methyl-3-[(5-propyl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCCc1cnc(Nc2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2C)o1
InChIInChI=1S/C21H21F3N4O2/c1-3-4-17-12-25-20(30-17)28-18-11-16(8-5-13(18)2)27-19(29)26-15-9-6-14(7-10-15)21(22,23)24/h5-12H,3-4H2,1-2H3,(H,25,28)(H2,26,27,29)
InChIKeyXFSSTCMKTPLFGW-UHFFFAOYSA-N
MW418.42 g/mol
LogP6.34
Rot. Bonds6

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

1-[4-methyl-3-[(5-propyl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 59314447) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 1-[4-methyl-3-[(5-propyl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-methyl-3-[(5-propyl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID59314447
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name1-[4-methyl-3-[(5-propyl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCCc1cnc(Nc2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2C)o1
InChIInChI=1S/C21H21F3N4O2/c1-3-4-17-12-25-20(30-17)28-18-11-16(8-5-13(18)2)27-19(29)26-15-9-6-14(7-10-15)21(22,23)24/h5-12H,3-4H2,1-2H3,(H,25,28)(H2,26,27,29)
InChIKeyXFSSTCMKTPLFGW-UHFFFAOYSA-N
XLogP6.34
TPSA79.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-[(5-propyl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-methyl-3-[(5-propyl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 59314447) is 1-[4-methyl-3-[(5-propyl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-methyl-3-[(5-propyl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-methyl-3-[(5-propyl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is CCCc1cnc(Nc2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2C)o1.
What is the InChIKey of 1-[4-methyl-3-[(5-propyl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is XFSSTCMKTPLFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-3-4-17-12-25-20(30-17)28-18-11-16(8-5-13(18)2)27-19(29)26-15-9-6-14(7-10-15)21(22,23)24/h5-12H,3-4H2,1-2H3,(H,25,28)(H2,26,27,29).
What are the key properties of 1-[4-methyl-3-[(5-propyl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-methyl-3-[(5-propyl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 418.42 g/mol, XLogP of 6.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-[(5-propyl-1,3-oxazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 59314447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).