(2S)-2-[5-[3-amino-6-methoxy-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol

C18H14F6N4O3 — CID 71515863

IUPAC(2S)-2-[5-[3-amino-6-methoxy-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol
SMILESCOc1nc(-c2nnc([C@](C)(O)C(F)(F)F)o2)c(N)c(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C18H14F6N4O3/c1-16(29,18(22,23)24)15-28-27-14(31-15)12-11(25)9(8-6-4-3-5-7-8)10(17(19,20)21)13(26-12)30-2/h3-7,29H,25H2,1-2H3/t16-/m0/s1
InChIKeyAIEPIMYPVPRVOQ-INIZCTEOSA-N
MW448.32 g/mol
LogP4.18
Rot. Bonds4

About (2S)-2-[5-[3-amino-6-methoxy-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol

(2S)-2-[5-[3-amino-6-methoxy-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 71515863) has the molecular formula C18H14F6N4O3 and a molecular weight of 448.32 g/mol. Its IUPAC name is (2S)-2-[5-[3-amino-6-methoxy-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-2-[5-[3-amino-6-methoxy-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID71515863
Molecular FormulaC18H14F6N4O3
Molecular Weight448.32 g/mol
Exact Mass448.10
IUPAC Name(2S)-2-[5-[3-amino-6-methoxy-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol
SMILESCOc1nc(-c2nnc([C@](C)(O)C(F)(F)F)o2)c(N)c(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C18H14F6N4O3/c1-16(29,18(22,23)24)15-28-27-14(31-15)12-11(25)9(8-6-4-3-5-7-8)10(17(19,20)21)13(26-12)30-2/h3-7,29H,25H2,1-2H3/t16-/m0/s1
InChIKeyAIEPIMYPVPRVOQ-INIZCTEOSA-N
XLogP4.18
TPSA107.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[5-[3-amino-6-methoxy-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[3-amino-6-methoxy-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-2-[5-[3-amino-6-methoxy-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol (CID 71515863) is (2S)-2-[5-[3-amino-6-methoxy-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S)-2-[5-[3-amino-6-methoxy-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-2-[5-[3-amino-6-methoxy-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol is COc1nc(-c2nnc([C@](C)(O)C(F)(F)F)o2)c(N)c(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of (2S)-2-[5-[3-amino-6-methoxy-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is AIEPIMYPVPRVOQ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H14F6N4O3/c1-16(29,18(22,23)24)15-28-27-14(31-15)12-11(25)9(8-6-4-3-5-7-8)10(17(19,20)21)13(26-12)30-2/h3-7,29H,25H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-2-[5-[3-amino-6-methoxy-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol?
(2S)-2-[5-[3-amino-6-methoxy-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 448.32 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[3-amino-6-methoxy-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 71515863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).