1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea

C26H22ClF4N5O2 — CID 166632052

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea
SMILESCCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1F
InChIInChI=1S/C26H22ClF4N5O2/c1-2-38-23-13-22-18(12-21(23)28)24(34-14-33-22)32-10-9-15-3-5-16(6-4-15)35-25(37)36-17-7-8-20(27)19(11-17)26(29,30)31/h3-8,11-14H,2,9-10H2,1H3,(H,32,33,34)(H2,35,36,37)
InChIKeyGJCBHWYCVRSEFM-UHFFFAOYSA-N
MW547.94 g/mol
LogP7.14
Rot. Bonds8

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea (PubChem CID 166632052) has the molecular formula C26H22ClF4N5O2 and a molecular weight of 547.94 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea
PubChem CID166632052
Molecular FormulaC26H22ClF4N5O2
Molecular Weight547.94 g/mol
Exact Mass547.14
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea
SMILESCCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1F
InChIInChI=1S/C26H22ClF4N5O2/c1-2-38-23-13-22-18(12-21(23)28)24(34-14-33-22)32-10-9-15-3-5-16(6-4-15)35-25(37)36-17-7-8-20(27)19(11-17)26(29,30)31/h3-8,11-14H,2,9-10H2,1H3,(H,32,33,34)(H2,35,36,37)
InChIKeyGJCBHWYCVRSEFM-UHFFFAOYSA-N
XLogP7.14
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.94
LogP ≤ 57.14
H-Bond Donors ≤ 53
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-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea (CID 166632052) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea is CCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1F.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea?
The InChIKey is GJCBHWYCVRSEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF4N5O2/c1-2-38-23-13-22-18(12-21(23)28)24(34-14-33-22)32-10-9-15-3-5-16(6-4-15)35-25(37)36-17-7-8-20(27)19(11-17)26(29,30)31/h3-8,11-14H,2,9-10H2,1H3,(H,32,33,34)(H2,35,36,37).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea has a molecular weight of 547.94 g/mol, XLogP of 7.14, 8 rotatable bonds, 3 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-[2-[(7-ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]urea is sourced from PubChem (CID 166632052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).