(5-chloro-2-pyridinyl)-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamic acid

C21H15ClF4N2O2 — CID 69123981

IUPAC(5-chloro-2-pyridinyl)-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamic acid
SMILESO=C(O)N(CC(c1ccccc1)c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C21H15ClF4N2O2/c22-16-6-7-19(27-11-16)28(20(29)30)12-18(13-4-2-1-3-5-13)14-8-15(21(24,25)26)10-17(23)9-14/h1-11,18H,12H2,(H,29,30)
InChIKeyWDXOVNIOLRBWTC-UHFFFAOYSA-N
MW438.81 g/mol
LogP6.21
Rot. Bonds5

About (5-chloro-2-pyridinyl)-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamic acid

(5-chloro-2-pyridinyl)-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamic acid (PubChem CID 69123981) has the molecular formula C21H15ClF4N2O2 and a molecular weight of 438.81 g/mol. Its IUPAC name is (5-chloro-2-pyridinyl)-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamic acid.

Molecular Properties

Compound Name(5-chloro-2-pyridinyl)-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamic acid
PubChem CID69123981
Molecular FormulaC21H15ClF4N2O2
Molecular Weight438.81 g/mol
Exact Mass438.08
IUPAC Name(5-chloro-2-pyridinyl)-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamic acid
SMILESO=C(O)N(CC(c1ccccc1)c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C21H15ClF4N2O2/c22-16-6-7-19(27-11-16)28(20(29)30)12-18(13-4-2-1-3-5-13)14-8-15(21(24,25)26)10-17(23)9-14/h1-11,18H,12H2,(H,29,30)
InChIKeyWDXOVNIOLRBWTC-UHFFFAOYSA-N
XLogP6.21
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.81
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-pyridinyl)-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamic acid?
The IUPAC name of (5-chloro-2-pyridinyl)-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamic acid (CID 69123981) is (5-chloro-2-pyridinyl)-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamic acid.
What is the SMILES notation for (5-chloro-2-pyridinyl)-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamic acid?
The canonical SMILES for (5-chloro-2-pyridinyl)-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamic acid is O=C(O)N(CC(c1ccccc1)c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of (5-chloro-2-pyridinyl)-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamic acid?
The InChIKey is WDXOVNIOLRBWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF4N2O2/c22-16-6-7-19(27-11-16)28(20(29)30)12-18(13-4-2-1-3-5-13)14-8-15(21(24,25)26)10-17(23)9-14/h1-11,18H,12H2,(H,29,30).
What are the key properties of (5-chloro-2-pyridinyl)-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamic acid?
(5-chloro-2-pyridinyl)-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamic acid has a molecular weight of 438.81 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-pyridinyl)-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamic acid is sourced from PubChem (CID 69123981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).