1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-3-(3-fluorophenyl)urea

C28H21ClF5N3O — CID 58921626

IUPAC1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-3-(3-fluorophenyl)urea
SMILESCc1ccccc1C[C@@](NC(=O)Nc1cccc(F)c1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C28H21ClF5N3O/c1-17-5-2-3-6-18(17)15-27(25-10-9-21(29)16-35-25,19-11-20(28(32,33)34)13-23(31)12-19)37-26(38)36-24-8-4-7-22(30)14-24/h2-14,16H,15H2,1H3,(H2,36,37,38)/t27-/m1/s1
InChIKeyUJBKUQZAZJTYCZ-HHHXNRCGSA-N
MW545.94 g/mol
LogP7.65
Rot. Bonds6

About 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-3-(3-fluorophenyl)urea

1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-3-(3-fluorophenyl)urea (PubChem CID 58921626) has the molecular formula C28H21ClF5N3O and a molecular weight of 545.94 g/mol. Its IUPAC name is 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-3-(3-fluorophenyl)urea
PubChem CID58921626
Molecular FormulaC28H21ClF5N3O
Molecular Weight545.94 g/mol
Exact Mass545.13
IUPAC Name1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-3-(3-fluorophenyl)urea
SMILESCc1ccccc1C[C@@](NC(=O)Nc1cccc(F)c1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C28H21ClF5N3O/c1-17-5-2-3-6-18(17)15-27(25-10-9-21(29)16-35-25,19-11-20(28(32,33)34)13-23(31)12-19)37-26(38)36-24-8-4-7-22(30)14-24/h2-14,16H,15H2,1H3,(H2,36,37,38)/t27-/m1/s1
InChIKeyUJBKUQZAZJTYCZ-HHHXNRCGSA-N
XLogP7.65
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.94
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-3-(3-fluorophenyl)urea (CID 58921626) is 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-3-(3-fluorophenyl)urea is Cc1ccccc1C[C@@](NC(=O)Nc1cccc(F)c1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-3-(3-fluorophenyl)urea?
The InChIKey is UJBKUQZAZJTYCZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H21ClF5N3O/c1-17-5-2-3-6-18(17)15-27(25-10-9-21(29)16-35-25,19-11-20(28(32,33)34)13-23(31)12-19)37-26(38)36-24-8-4-7-22(30)14-24/h2-14,16H,15H2,1H3,(H2,36,37,38)/t27-/m1/s1.
What are the key properties of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-3-(3-fluorophenyl)urea?
1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-3-(3-fluorophenyl)urea has a molecular weight of 545.94 g/mol, XLogP of 7.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylphenyl)ethyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 58921626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).