[(1R)-1-phenylethyl]-[(1R)-2,2,2-trifluoro-1-(6-methyl-3-pyridinyl)ethyl]carbamic acid

C17H17F3N2O2 — CID 67403432

IUPAC[(1R)-1-phenylethyl]-[(1R)-2,2,2-trifluoro-1-(6-methyl-3-pyridinyl)ethyl]carbamic acid
SMILESCc1ccc([C@@H](N(C(=O)O)[C@H](C)c2ccccc2)C(F)(F)F)cn1
InChIInChI=1S/C17H17F3N2O2/c1-11-8-9-14(10-21-11)15(17(18,19)20)22(16(23)24)12(2)13-6-4-3-5-7-13/h3-10,12,15H,1-2H3,(H,23,24)/t12-,15-/m1/s1
InChIKeyLWHMULPWWCOREL-IUODEOHRSA-N
MW338.33 g/mol
LogP4.73
Rot. Bonds4

About [(1R)-1-phenylethyl]-[(1R)-2,2,2-trifluoro-1-(6-methyl-3-pyridinyl)ethyl]carbamic acid

[(1R)-1-phenylethyl]-[(1R)-2,2,2-trifluoro-1-(6-methyl-3-pyridinyl)ethyl]carbamic acid (PubChem CID 67403432) has the molecular formula C17H17F3N2O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is [(1R)-1-phenylethyl]-[(1R)-2,2,2-trifluoro-1-(6-methyl-3-pyridinyl)ethyl]carbamic acid.

Molecular Properties

Compound Name[(1R)-1-phenylethyl]-[(1R)-2,2,2-trifluoro-1-(6-methyl-3-pyridinyl)ethyl]carbamic acid
PubChem CID67403432
Molecular FormulaC17H17F3N2O2
Molecular Weight338.33 g/mol
Exact Mass338.12
IUPAC Name[(1R)-1-phenylethyl]-[(1R)-2,2,2-trifluoro-1-(6-methyl-3-pyridinyl)ethyl]carbamic acid
SMILESCc1ccc([C@@H](N(C(=O)O)[C@H](C)c2ccccc2)C(F)(F)F)cn1
InChIInChI=1S/C17H17F3N2O2/c1-11-8-9-14(10-21-11)15(17(18,19)20)22(16(23)24)12(2)13-6-4-3-5-7-13/h3-10,12,15H,1-2H3,(H,23,24)/t12-,15-/m1/s1
InChIKeyLWHMULPWWCOREL-IUODEOHRSA-N
XLogP4.73
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl]-[(1R)-2,2,2-trifluoro-1-(6-methyl-3-pyridinyl)ethyl]carbamic acid?
The IUPAC name of [(1R)-1-phenylethyl]-[(1R)-2,2,2-trifluoro-1-(6-methyl-3-pyridinyl)ethyl]carbamic acid (CID 67403432) is [(1R)-1-phenylethyl]-[(1R)-2,2,2-trifluoro-1-(6-methyl-3-pyridinyl)ethyl]carbamic acid.
What is the SMILES notation for [(1R)-1-phenylethyl]-[(1R)-2,2,2-trifluoro-1-(6-methyl-3-pyridinyl)ethyl]carbamic acid?
The canonical SMILES for [(1R)-1-phenylethyl]-[(1R)-2,2,2-trifluoro-1-(6-methyl-3-pyridinyl)ethyl]carbamic acid is Cc1ccc([C@@H](N(C(=O)O)[C@H](C)c2ccccc2)C(F)(F)F)cn1.
What is the InChIKey of [(1R)-1-phenylethyl]-[(1R)-2,2,2-trifluoro-1-(6-methyl-3-pyridinyl)ethyl]carbamic acid?
The InChIKey is LWHMULPWWCOREL-IUODEOHRSA-N. The full InChI is InChI=1S/C17H17F3N2O2/c1-11-8-9-14(10-21-11)15(17(18,19)20)22(16(23)24)12(2)13-6-4-3-5-7-13/h3-10,12,15H,1-2H3,(H,23,24)/t12-,15-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl]-[(1R)-2,2,2-trifluoro-1-(6-methyl-3-pyridinyl)ethyl]carbamic acid?
[(1R)-1-phenylethyl]-[(1R)-2,2,2-trifluoro-1-(6-methyl-3-pyridinyl)ethyl]carbamic acid has a molecular weight of 338.33 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl]-[(1R)-2,2,2-trifluoro-1-(6-methyl-3-pyridinyl)ethyl]carbamic acid is sourced from PubChem (CID 67403432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).