1-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(3-fluorophenyl)urea

C28H22ClF4N3O2 — CID 16739970

IUPAC1-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)N[C@](Cc1ccccc1)(c1cccc(OCC(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C28H22ClF4N3O2/c29-21-12-13-25(34-17-21)27(16-19-6-2-1-3-7-19,36-26(37)35-23-10-5-9-22(30)15-23)20-8-4-11-24(14-20)38-18-28(31,32)33/h1-15,17H,16,18H2,(H2,35,36,37)/t27-/m1/s1
InChIKeyMFRKTPKVMNCKKM-HHHXNRCGSA-N
MW543.95 g/mol
LogP7.12
Rot. Bonds8

About 1-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(3-fluorophenyl)urea

1-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(3-fluorophenyl)urea (PubChem CID 16739970) 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)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(3-fluorophenyl)urea
PubChem CID16739970
Molecular FormulaC28H22ClF4N3O2
Molecular Weight543.95 g/mol
Exact Mass543.13
IUPAC Name1-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)N[C@](Cc1ccccc1)(c1cccc(OCC(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C28H22ClF4N3O2/c29-21-12-13-25(34-17-21)27(16-19-6-2-1-3-7-19,36-26(37)35-23-10-5-9-22(30)15-23)20-8-4-11-24(14-20)38-18-28(31,32)33/h1-15,17H,16,18H2,(H2,35,36,37)/t27-/m1/s1
InChIKeyMFRKTPKVMNCKKM-HHHXNRCGSA-N
XLogP7.12
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.95
LogP ≤ 57.12
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)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(3-fluorophenyl)urea (CID 16739970) is 1-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(3-fluorophenyl)urea is O=C(Nc1cccc(F)c1)N[C@](Cc1ccccc1)(c1cccc(OCC(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of 1-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(3-fluorophenyl)urea?
The InChIKey is MFRKTPKVMNCKKM-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H22ClF4N3O2/c29-21-12-13-25(34-17-21)27(16-19-6-2-1-3-7-19,36-26(37)35-23-10-5-9-22(30)15-23)20-8-4-11-24(14-20)38-18-28(31,32)33/h1-15,17H,16,18H2,(H2,35,36,37)/t27-/m1/s1.
What are the key properties of 1-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(3-fluorophenyl)urea?
1-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(3-fluorophenyl)urea has a molecular weight of 543.95 g/mol, XLogP of 7.12, 8 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)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 16739970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).