1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)indol-1-yl]phenyl]urea

C25H17ClF3N5O2 — CID 23154959

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)indol-1-yl]phenyl]urea
SMILESCc1nc(-c2ccc3c(ccn3-c3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2)no1
InChIInChI=1S/C25H17ClF3N5O2/c1-14-30-23(33-36-14)16-2-9-22-15(12-16)10-11-34(22)19-6-3-17(4-7-19)31-24(35)32-18-5-8-21(26)20(13-18)25(27,28)29/h2-13H,1H3,(H2,31,32,35)
InChIKeyZWRHPBHNFJGMGA-UHFFFAOYSA-N
MW511.89 g/mol
LogP7.31
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)indol-1-yl]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)indol-1-yl]phenyl]urea (PubChem CID 23154959) has the molecular formula C25H17ClF3N5O2 and a molecular weight of 511.89 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)indol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)indol-1-yl]phenyl]urea
PubChem CID23154959
Molecular FormulaC25H17ClF3N5O2
Molecular Weight511.89 g/mol
Exact Mass511.10
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)indol-1-yl]phenyl]urea
SMILESCc1nc(-c2ccc3c(ccn3-c3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2)no1
InChIInChI=1S/C25H17ClF3N5O2/c1-14-30-23(33-36-14)16-2-9-22-15(12-16)10-11-34(22)19-6-3-17(4-7-19)31-24(35)32-18-5-8-21(26)20(13-18)25(27,28)29/h2-13H,1H3,(H2,31,32,35)
InChIKeyZWRHPBHNFJGMGA-UHFFFAOYSA-N
XLogP7.31
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.89
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)indol-1-yl]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)indol-1-yl]phenyl]urea (CID 23154959) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)indol-1-yl]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)indol-1-yl]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)indol-1-yl]phenyl]urea is Cc1nc(-c2ccc3c(ccn3-c3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2)no1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)indol-1-yl]phenyl]urea?
The InChIKey is ZWRHPBHNFJGMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3N5O2/c1-14-30-23(33-36-14)16-2-9-22-15(12-16)10-11-34(22)19-6-3-17(4-7-19)31-24(35)32-18-5-8-21(26)20(13-18)25(27,28)29/h2-13H,1H3,(H2,31,32,35).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)indol-1-yl]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)indol-1-yl]phenyl]urea has a molecular weight of 511.89 g/mol, XLogP of 7.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)indol-1-yl]phenyl]urea is sourced from PubChem (CID 23154959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).