1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea

C28H20ClF6N3O2 — CID 58920677

IUPAC1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C28H20ClF6N3O2/c29-21-9-14-24(36-17-21)26(16-18-5-2-1-3-6-18,19-7-4-8-20(15-19)27(30,31)32)38-25(39)37-22-10-12-23(13-11-22)40-28(33,34)35/h1-15,17H,16H2,(H2,37,38,39)
InChIKeyCFMNGMWHQJUCKX-UHFFFAOYSA-N
MW579.93 g/mol
LogP7.96
Rot. Bonds7

About 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 58920677) has the molecular formula C28H20ClF6N3O2 and a molecular weight of 579.93 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID58920677
Molecular FormulaC28H20ClF6N3O2
Molecular Weight579.93 g/mol
Exact Mass579.11
IUPAC Name1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C28H20ClF6N3O2/c29-21-9-14-24(36-17-21)26(16-18-5-2-1-3-6-18,19-7-4-8-20(15-19)27(30,31)32)38-25(39)37-22-10-12-23(13-11-22)40-28(33,34)35/h1-15,17H,16H2,(H2,37,38,39)
InChIKeyCFMNGMWHQJUCKX-UHFFFAOYSA-N
XLogP7.96
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.93
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 58920677) is 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is CFMNGMWHQJUCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF6N3O2/c29-21-9-14-24(36-17-21)26(16-18-5-2-1-3-6-18,19-7-4-8-20(15-19)27(30,31)32)38-25(39)37-22-10-12-23(13-11-22)40-28(33,34)35/h1-15,17H,16H2,(H2,37,38,39).
What are the key properties of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 579.93 g/mol, XLogP of 7.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 58920677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).