(1S,3R,5R)-N-[4-chloro-3-(4-fluorotriazol-1-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide

C19H19ClFN7O2 — CID 176677361

IUPAC(1S,3R,5R)-N-[4-chloro-3-(4-fluorotriazol-1-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCc1nnc([C@]23C[C@H](C)C[C@H](C2)N3C(=O)Nc2ccc(Cl)c(-n3cc(F)nn3)c2)o1
InChIInChI=1S/C19H19ClFN7O2/c1-10-5-13-8-19(7-10,17-25-23-11(2)30-17)28(13)18(29)22-12-3-4-14(20)15(6-12)27-9-16(21)24-26-27/h3-4,6,9-10,13H,5,7-8H2,1-2H3,(H,22,29)/t10-,13-,19+/m1/s1
InChIKeySYLREQYJUXTXSB-FTNGCUSPSA-N
MW431.86 g/mol
LogP3.68
Rot. Bonds3

About (1S,3R,5R)-N-[4-chloro-3-(4-fluorotriazol-1-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide

(1S,3R,5R)-N-[4-chloro-3-(4-fluorotriazol-1-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 176677361) has the molecular formula C19H19ClFN7O2 and a molecular weight of 431.86 g/mol. Its IUPAC name is (1S,3R,5R)-N-[4-chloro-3-(4-fluorotriazol-1-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound Name(1S,3R,5R)-N-[4-chloro-3-(4-fluorotriazol-1-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID176677361
Molecular FormulaC19H19ClFN7O2
Molecular Weight431.86 g/mol
Exact Mass431.13
IUPAC Name(1S,3R,5R)-N-[4-chloro-3-(4-fluorotriazol-1-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCc1nnc([C@]23C[C@H](C)C[C@H](C2)N3C(=O)Nc2ccc(Cl)c(-n3cc(F)nn3)c2)o1
InChIInChI=1S/C19H19ClFN7O2/c1-10-5-13-8-19(7-10,17-25-23-11(2)30-17)28(13)18(29)22-12-3-4-14(20)15(6-12)27-9-16(21)24-26-27/h3-4,6,9-10,13H,5,7-8H2,1-2H3,(H,22,29)/t10-,13-,19+/m1/s1
InChIKeySYLREQYJUXTXSB-FTNGCUSPSA-N
XLogP3.68
TPSA101.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.86
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,3R,5R)-N-[4-chloro-3-(4-fluorotriazol-1-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R)-N-[4-chloro-3-(4-fluorotriazol-1-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of (1S,3R,5R)-N-[4-chloro-3-(4-fluorotriazol-1-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 176677361) is (1S,3R,5R)-N-[4-chloro-3-(4-fluorotriazol-1-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for (1S,3R,5R)-N-[4-chloro-3-(4-fluorotriazol-1-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for (1S,3R,5R)-N-[4-chloro-3-(4-fluorotriazol-1-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide is Cc1nnc([C@]23C[C@H](C)C[C@H](C2)N3C(=O)Nc2ccc(Cl)c(-n3cc(F)nn3)c2)o1.
What is the InChIKey of (1S,3R,5R)-N-[4-chloro-3-(4-fluorotriazol-1-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is SYLREQYJUXTXSB-FTNGCUSPSA-N. The full InChI is InChI=1S/C19H19ClFN7O2/c1-10-5-13-8-19(7-10,17-25-23-11(2)30-17)28(13)18(29)22-12-3-4-14(20)15(6-12)27-9-16(21)24-26-27/h3-4,6,9-10,13H,5,7-8H2,1-2H3,(H,22,29)/t10-,13-,19+/m1/s1.
What are the key properties of (1S,3R,5R)-N-[4-chloro-3-(4-fluorotriazol-1-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
(1S,3R,5R)-N-[4-chloro-3-(4-fluorotriazol-1-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 431.86 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R)-N-[4-chloro-3-(4-fluorotriazol-1-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 176677361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).