1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1,3-diethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxyphenyl]urea

C24H21ClF3N5O3 — CID 42626342

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1,3-diethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxyphenyl]urea
SMILESCCn1c(=O)n(CC)c2c(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccnc21
InChIInChI=1S/C24H21ClF3N5O3/c1-3-32-20-19(11-12-29-21(20)33(4-2)23(32)35)36-16-8-5-14(6-9-16)30-22(34)31-15-7-10-18(25)17(13-15)24(26,27)28/h5-13H,3-4H2,1-2H3,(H2,30,31,34)
InChIKeyJTWFJNMCTVMJOI-UHFFFAOYSA-N
MW519.91 g/mol
LogP6.35
Rot. Bonds6

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1,3-diethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxyphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1,3-diethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxyphenyl]urea (PubChem CID 42626342) has the molecular formula C24H21ClF3N5O3 and a molecular weight of 519.91 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1,3-diethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1,3-diethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxyphenyl]urea
PubChem CID42626342
Molecular FormulaC24H21ClF3N5O3
Molecular Weight519.91 g/mol
Exact Mass519.13
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1,3-diethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxyphenyl]urea
SMILESCCn1c(=O)n(CC)c2c(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccnc21
InChIInChI=1S/C24H21ClF3N5O3/c1-3-32-20-19(11-12-29-21(20)33(4-2)23(32)35)36-16-8-5-14(6-9-16)30-22(34)31-15-7-10-18(25)17(13-15)24(26,27)28/h5-13H,3-4H2,1-2H3,(H2,30,31,34)
InChIKeyJTWFJNMCTVMJOI-UHFFFAOYSA-N
XLogP6.35
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.91
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1,3-diethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1,3-diethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxyphenyl]urea (CID 42626342) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1,3-diethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1,3-diethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1,3-diethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxyphenyl]urea is CCn1c(=O)n(CC)c2c(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccnc21.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1,3-diethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxyphenyl]urea?
The InChIKey is JTWFJNMCTVMJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O3/c1-3-32-20-19(11-12-29-21(20)33(4-2)23(32)35)36-16-8-5-14(6-9-16)30-22(34)31-15-7-10-18(25)17(13-15)24(26,27)28/h5-13H,3-4H2,1-2H3,(H2,30,31,34).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1,3-diethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1,3-diethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxyphenyl]urea has a molecular weight of 519.91 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1,3-diethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxyphenyl]urea is sourced from PubChem (CID 42626342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).