(5-chloro-2-pyridinyl) N-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(2-phenylethyl)carbamate

C21H15ClF4N2O2 — CID 69123978

IUPAC(5-chloro-2-pyridinyl) N-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(2-phenylethyl)carbamate
SMILESO=C(Oc1ccc(Cl)cn1)N(CCc1ccccc1)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H15ClF4N2O2/c22-16-6-7-19(27-13-16)30-20(29)28(9-8-14-4-2-1-3-5-14)18-11-15(21(24,25)26)10-17(23)12-18/h1-7,10-13H,8-9H2
InChIKeyUDCNFPJYICLARC-UHFFFAOYSA-N
MW438.81 g/mol
LogP6.14
Rot. Bonds5

About (5-chloro-2-pyridinyl) N-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(2-phenylethyl)carbamate

(5-chloro-2-pyridinyl) N-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(2-phenylethyl)carbamate (PubChem CID 69123978) has the molecular formula C21H15ClF4N2O2 and a molecular weight of 438.81 g/mol. Its IUPAC name is (5-chloro-2-pyridinyl) N-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(2-phenylethyl)carbamate.

Molecular Properties

Compound Name(5-chloro-2-pyridinyl) N-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(2-phenylethyl)carbamate
PubChem CID69123978
Molecular FormulaC21H15ClF4N2O2
Molecular Weight438.81 g/mol
Exact Mass438.08
IUPAC Name(5-chloro-2-pyridinyl) N-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(2-phenylethyl)carbamate
SMILESO=C(Oc1ccc(Cl)cn1)N(CCc1ccccc1)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H15ClF4N2O2/c22-16-6-7-19(27-13-16)30-20(29)28(9-8-14-4-2-1-3-5-14)18-11-15(21(24,25)26)10-17(23)12-18/h1-7,10-13H,8-9H2
InChIKeyUDCNFPJYICLARC-UHFFFAOYSA-N
XLogP6.14
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.81
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-pyridinyl) N-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(2-phenylethyl)carbamate?
The IUPAC name of (5-chloro-2-pyridinyl) N-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(2-phenylethyl)carbamate (CID 69123978) is (5-chloro-2-pyridinyl) N-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(2-phenylethyl)carbamate.
What is the SMILES notation for (5-chloro-2-pyridinyl) N-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(2-phenylethyl)carbamate?
The canonical SMILES for (5-chloro-2-pyridinyl) N-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(2-phenylethyl)carbamate is O=C(Oc1ccc(Cl)cn1)N(CCc1ccccc1)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of (5-chloro-2-pyridinyl) N-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(2-phenylethyl)carbamate?
The InChIKey is UDCNFPJYICLARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF4N2O2/c22-16-6-7-19(27-13-16)30-20(29)28(9-8-14-4-2-1-3-5-14)18-11-15(21(24,25)26)10-17(23)12-18/h1-7,10-13H,8-9H2.
What are the key properties of (5-chloro-2-pyridinyl) N-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(2-phenylethyl)carbamate?
(5-chloro-2-pyridinyl) N-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(2-phenylethyl)carbamate has a molecular weight of 438.81 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-pyridinyl) N-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(2-phenylethyl)carbamate is sourced from PubChem (CID 69123978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).