1-[(S)-(8-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-pyridin-3-ylurea

C23H18F3N5O2 — CID 71144811

IUPAC1-[(S)-(8-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-pyridin-3-ylurea
SMILESCOc1cccc2cc([C@H](NC(=O)Nc3cccnc3)c3ncccc3C(F)(F)F)cnc12
InChIInChI=1S/C23H18F3N5O2/c1-33-18-8-2-5-14-11-15(12-29-19(14)18)20(21-17(23(24,25)26)7-4-10-28-21)31-22(32)30-16-6-3-9-27-13-16/h2-13,20H,1H3,(H2,30,31,32)/t20-/m0/s1
InChIKeyGBMJLYFQJYHBAL-FQEVSTJZSA-N
MW453.42 g/mol
LogP4.96
Rot. Bonds5

About 1-[(S)-(8-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-pyridin-3-ylurea

1-[(S)-(8-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-pyridin-3-ylurea (PubChem CID 71144811) has the molecular formula C23H18F3N5O2 and a molecular weight of 453.42 g/mol. Its IUPAC name is 1-[(S)-(8-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[(S)-(8-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-pyridin-3-ylurea
PubChem CID71144811
Molecular FormulaC23H18F3N5O2
Molecular Weight453.42 g/mol
Exact Mass453.14
IUPAC Name1-[(S)-(8-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-pyridin-3-ylurea
SMILESCOc1cccc2cc([C@H](NC(=O)Nc3cccnc3)c3ncccc3C(F)(F)F)cnc12
InChIInChI=1S/C23H18F3N5O2/c1-33-18-8-2-5-14-11-15(12-29-19(14)18)20(21-17(23(24,25)26)7-4-10-28-21)31-22(32)30-16-6-3-9-27-13-16/h2-13,20H,1H3,(H2,30,31,32)/t20-/m0/s1
InChIKeyGBMJLYFQJYHBAL-FQEVSTJZSA-N
XLogP4.96
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(S)-(8-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-pyridin-3-ylurea with MolForge

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid
CID 159774155
1-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-pyridin-3-ylurea
CID 71144450
1-[(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea
CID 71144582
1-[(S)-(3-propyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea
CID 71144426
N-pyridin-3-yl-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 75414453
1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea
CID 89310504
1-[2-(2,3-dimethoxyphenyl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 71487310
3-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
CID 89310513
ethyl 4-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]benzoate
CID 123639667
N-[(3-methoxy-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]quinoline-7-carboxamide
CID 71144067
1-benzhydryl-3-pyridin-3-ylurea
CID 108864958
1-[(2-bromo-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea
CID 89311069

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(8-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[(S)-(8-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-pyridin-3-ylurea (CID 71144811) is 1-[(S)-(8-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[(S)-(8-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[(S)-(8-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-pyridin-3-ylurea is COc1cccc2cc([C@H](NC(=O)Nc3cccnc3)c3ncccc3C(F)(F)F)cnc12.
What is the InChIKey of 1-[(S)-(8-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-pyridin-3-ylurea?
The InChIKey is GBMJLYFQJYHBAL-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H18F3N5O2/c1-33-18-8-2-5-14-11-15(12-29-19(14)18)20(21-17(23(24,25)26)7-4-10-28-21)31-22(32)30-16-6-3-9-27-13-16/h2-13,20H,1H3,(H2,30,31,32)/t20-/m0/s1.
What are the key properties of 1-[(S)-(8-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-pyridin-3-ylurea?
1-[(S)-(8-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-pyridin-3-ylurea has a molecular weight of 453.42 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(8-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 71144811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).