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

C22H23ClF3N7O3 — CID 176940820

IUPAC(1R,3S,5S)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESC[C@H]1C[C@H]2C[C@@](c3nnc(COCC(F)(F)F)o3)(C1)N2C(=O)Nc1ccc(Cl)c(-c2ncn(C)n2)c1
InChIInChI=1S/C22H23ClF3N7O3/c1-12-5-14-8-21(7-12,19-30-29-17(36-19)9-35-10-22(24,25)26)33(14)20(34)28-13-3-4-16(23)15(6-13)18-27-11-32(2)31-18/h3-4,6,11-12,14H,5,7-10H2,1-2H3,(H,28,34)/t12-,14-,21+/m0/s1
InChIKeyKDQNBTBHDPJULM-QENPMARHSA-N
MW525.92 g/mol
LogP4.53
Rot. Bonds6

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

(1R,3S,5S)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 176940820) has the molecular formula C22H23ClF3N7O3 and a molecular weight of 525.92 g/mol. Its IUPAC name is (1R,3S,5S)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound Name(1R,3S,5S)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID176940820
Molecular FormulaC22H23ClF3N7O3
Molecular Weight525.92 g/mol
Exact Mass525.15
IUPAC Name(1R,3S,5S)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESC[C@H]1C[C@H]2C[C@@](c3nnc(COCC(F)(F)F)o3)(C1)N2C(=O)Nc1ccc(Cl)c(-c2ncn(C)n2)c1
InChIInChI=1S/C22H23ClF3N7O3/c1-12-5-14-8-21(7-12,19-30-29-17(36-19)9-35-10-22(24,25)26)33(14)20(34)28-13-3-4-16(23)15(6-13)18-27-11-32(2)31-18/h3-4,6,11-12,14H,5,7-10H2,1-2H3,(H,28,34)/t12-,14-,21+/m0/s1
InChIKeyKDQNBTBHDPJULM-QENPMARHSA-N
XLogP4.53
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.92
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,3S,5S)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-[5-(2,2,2-trifluoroethoxymethyl)-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 (1R,3S,5S)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of (1R,3S,5S)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 176940820) is (1R,3S,5S)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]-6-azabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for (1R,3S,5S)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for (1R,3S,5S)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]-6-azabicyclo[3.1.1]heptane-6-carboxamide is C[C@H]1C[C@H]2C[C@@](c3nnc(COCC(F)(F)F)o3)(C1)N2C(=O)Nc1ccc(Cl)c(-c2ncn(C)n2)c1.
What is the InChIKey of (1R,3S,5S)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is KDQNBTBHDPJULM-QENPMARHSA-N. The full InChI is InChI=1S/C22H23ClF3N7O3/c1-12-5-14-8-21(7-12,19-30-29-17(36-19)9-35-10-22(24,25)26)33(14)20(34)28-13-3-4-16(23)15(6-13)18-27-11-32(2)31-18/h3-4,6,11-12,14H,5,7-10H2,1-2H3,(H,28,34)/t12-,14-,21+/m0/s1.
What are the key properties of (1R,3S,5S)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?
(1R,3S,5S)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 525.92 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 176940820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).