[(8-chloroquinolin-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]urea

C18H13ClF3N3O2 — CID 177312661

IUPAC[(8-chloroquinolin-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]urea
SMILESNC(=O)NC(c1ccc(OC(F)(F)F)cc1)c1ccc2cccc(Cl)c2n1
InChIInChI=1S/C18H13ClF3N3O2/c19-13-3-1-2-10-6-9-14(24-15(10)13)16(25-17(23)26)11-4-7-12(8-5-11)27-18(20,21)22/h1-9,16H,(H3,23,25,26)
InChIKeyASIVURZRAUXQTO-UHFFFAOYSA-N
MW395.77 g/mol
LogP4.54
Rot. Bonds4

About [(8-chloroquinolin-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]urea

[(8-chloroquinolin-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 177312661) has the molecular formula C18H13ClF3N3O2 and a molecular weight of 395.77 g/mol. Its IUPAC name is [(8-chloroquinolin-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name[(8-chloroquinolin-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID177312661
Molecular FormulaC18H13ClF3N3O2
Molecular Weight395.77 g/mol
Exact Mass395.06
IUPAC Name[(8-chloroquinolin-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]urea
SMILESNC(=O)NC(c1ccc(OC(F)(F)F)cc1)c1ccc2cccc(Cl)c2n1
InChIInChI=1S/C18H13ClF3N3O2/c19-13-3-1-2-10-6-9-14(24-15(10)13)16(25-17(23)26)11-4-7-12(8-5-11)27-18(20,21)22/h1-9,16H,(H3,23,25,26)
InChIKeyASIVURZRAUXQTO-UHFFFAOYSA-N
XLogP4.54
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.77
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(8-chloroquinolin-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 177312697
8-chloro-2-[chloro-[4-(trifluoromethoxy)phenyl]methyl]quinoline
CID 177312715
8-chloro-N-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-2-amine
CID 177312689
2-[4-(trifluoromethoxy)phenyl]quinoline-8-carboxamide
CID 71375758
(4S)-N-[(S)-(5-chloro-6-cyclopropyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-2-oxoimidazolidine-4-carboxamide
CID 162520881
2-(2-chloro-6-fluorophenyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 55611461
[2-[(8-chloroquinolin-2-yl)amino]-5-(trifluoromethoxy)phenoxy]-hydroxy-oxophosphanium
CID 118665746
methyl 7-chloro-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzotriazole-4-carboxylate
CID 170561620
N-[(R)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]-[4-(trifluoromethoxy)phenyl]methyl]-2-oxoimidazolidine-4-carboxamide
CID 175417175
(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 116628508
[(S)-(4-methoxyphenyl)-phenylmethyl]urea
CID 870966
S-(2,6-dichlorophenyl) 4-(trifluoromethoxy)benzenecarbothioate
CID 2744802

Frequently Asked Questions

What is the IUPAC name of [(8-chloroquinolin-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]urea?
The IUPAC name of [(8-chloroquinolin-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]urea (CID 177312661) is [(8-chloroquinolin-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for [(8-chloroquinolin-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for [(8-chloroquinolin-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]urea is NC(=O)NC(c1ccc(OC(F)(F)F)cc1)c1ccc2cccc(Cl)c2n1.
What is the InChIKey of [(8-chloroquinolin-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is ASIVURZRAUXQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O2/c19-13-3-1-2-10-6-9-14(24-15(10)13)16(25-17(23)26)11-4-7-12(8-5-11)27-18(20,21)22/h1-9,16H,(H3,23,25,26).
What are the key properties of [(8-chloroquinolin-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]urea?
[(8-chloroquinolin-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 395.77 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8-chloroquinolin-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 177312661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).