1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(2-methoxyphenyl)urea

C31H22F3N3O3 — CID 66914396

IUPAC1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)Nc1cccc(-c2c(C(=O)c3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C31H22F3N3O3/c1-40-26-16-6-5-15-25(26)37-30(39)36-21-12-7-11-20(17-21)27-22-13-8-14-24(31(32,33)34)28(22)35-18-23(27)29(38)19-9-3-2-4-10-19/h2-18H,1H3,(H2,36,37,39)
InChIKeyPBKDJOQWKHALMO-UHFFFAOYSA-N
MW541.53 g/mol
LogP7.80
Rot. Bonds6

About 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(2-methoxyphenyl)urea

1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(2-methoxyphenyl)urea (PubChem CID 66914396) has the molecular formula C31H22F3N3O3 and a molecular weight of 541.53 g/mol. Its IUPAC name is 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(2-methoxyphenyl)urea
PubChem CID66914396
Molecular FormulaC31H22F3N3O3
Molecular Weight541.53 g/mol
Exact Mass541.16
IUPAC Name1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)Nc1cccc(-c2c(C(=O)c3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C31H22F3N3O3/c1-40-26-16-6-5-15-25(26)37-30(39)36-21-12-7-11-20(17-21)27-22-13-8-14-24(31(32,33)34)28(22)35-18-23(27)29(38)19-9-3-2-4-10-19/h2-18H,1H3,(H2,36,37,39)
InChIKeyPBKDJOQWKHALMO-UHFFFAOYSA-N
XLogP7.80
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.53
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(2-methoxyphenyl)urea (CID 66914396) is 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)Nc1cccc(-c2c(C(=O)c3ccccc3)cnc3c(C(F)(F)F)cccc23)c1.
What is the InChIKey of 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(2-methoxyphenyl)urea?
The InChIKey is PBKDJOQWKHALMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F3N3O3/c1-40-26-16-6-5-15-25(26)37-30(39)36-21-12-7-11-20(17-21)27-22-13-8-14-24(31(32,33)34)28(22)35-18-23(27)29(38)19-9-3-2-4-10-19/h2-18H,1H3,(H2,36,37,39).
What are the key properties of 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(2-methoxyphenyl)urea?
1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(2-methoxyphenyl)urea has a molecular weight of 541.53 g/mol, XLogP of 7.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 66914396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).