1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea

C28H22ClF4N3O2 — CID 16739972

IUPAC1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea
SMILESCOc1ccc(C(F)(F)F)cc1[C@@](Cc1ccccc1)(NC(=O)Nc1cccc(F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C28H22ClF4N3O2/c1-38-24-12-10-19(28(31,32)33)14-23(24)27(16-18-6-3-2-4-7-18,25-13-11-20(29)17-34-25)36-26(37)35-22-9-5-8-21(30)15-22/h2-15,17H,16H2,1H3,(H2,35,36,37)/t27-/m1/s1
InChIKeyLBYAVLRXUVQSIB-HHHXNRCGSA-N
MW543.95 g/mol
LogP7.21
Rot. Bonds7

About 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea

1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea (PubChem CID 16739972) has the molecular formula C28H22ClF4N3O2 and a molecular weight of 543.95 g/mol. Its IUPAC name is 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea
PubChem CID16739972
Molecular FormulaC28H22ClF4N3O2
Molecular Weight543.95 g/mol
Exact Mass543.13
IUPAC Name1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea
SMILESCOc1ccc(C(F)(F)F)cc1[C@@](Cc1ccccc1)(NC(=O)Nc1cccc(F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C28H22ClF4N3O2/c1-38-24-12-10-19(28(31,32)33)14-23(24)27(16-18-6-3-2-4-7-18,25-13-11-20(29)17-34-25)36-26(37)35-22-9-5-8-21(30)15-22/h2-15,17H,16H2,1H3,(H2,35,36,37)/t27-/m1/s1
InChIKeyLBYAVLRXUVQSIB-HHHXNRCGSA-N
XLogP7.21
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.95
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea (CID 16739972) is 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea is COc1ccc(C(F)(F)F)cc1[C@@](Cc1ccccc1)(NC(=O)Nc1cccc(F)c1)c1ccc(Cl)cn1.
What is the InChIKey of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea?
The InChIKey is LBYAVLRXUVQSIB-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H22ClF4N3O2/c1-38-24-12-10-19(28(31,32)33)14-23(24)27(16-18-6-3-2-4-7-18,25-13-11-20(29)17-34-25)36-26(37)35-22-9-5-8-21(30)15-22/h2-15,17H,16H2,1H3,(H2,35,36,37)/t27-/m1/s1.
What are the key properties of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea?
1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea has a molecular weight of 543.95 g/mol, XLogP of 7.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 16739972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).