N-[(1S,5S)-3-oxabicyclo[3.3.1]nonan-7-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide

C24H29F3N6O2 — CID 118473911

IUPACN-[(1S,5S)-3-oxabicyclo[3.3.1]nonan-7-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2nncc(-c3ccc(C(F)(F)F)cc3)n2)CC1)NC1C[C@H]2COC[C@H](C1)C2
InChIInChI=1S/C24H29F3N6O2/c25-24(26,27)19-3-1-18(2-4-19)21-12-28-31-23(30-21)33-7-5-32(6-8-33)13-22(34)29-20-10-16-9-17(11-20)15-35-14-16/h1-4,12,16-17,20H,5-11,13-15H2,(H,29,34)/t16-,17-/m0/s1
InChIKeyGCFCTNAWCIBAIB-IRXDYDNUSA-N
MW490.53 g/mol
LogP2.61
Rot. Bonds5

About N-[(1S,5S)-3-oxabicyclo[3.3.1]nonan-7-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide

N-[(1S,5S)-3-oxabicyclo[3.3.1]nonan-7-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide (PubChem CID 118473911) has the molecular formula C24H29F3N6O2 and a molecular weight of 490.53 g/mol. Its IUPAC name is N-[(1S,5S)-3-oxabicyclo[3.3.1]nonan-7-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,5S)-3-oxabicyclo[3.3.1]nonan-7-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide
PubChem CID118473911
Molecular FormulaC24H29F3N6O2
Molecular Weight490.53 g/mol
Exact Mass490.23
IUPAC NameN-[(1S,5S)-3-oxabicyclo[3.3.1]nonan-7-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2nncc(-c3ccc(C(F)(F)F)cc3)n2)CC1)NC1C[C@H]2COC[C@H](C1)C2
InChIInChI=1S/C24H29F3N6O2/c25-24(26,27)19-3-1-18(2-4-19)21-12-28-31-23(30-21)33-7-5-32(6-8-33)13-22(34)29-20-10-16-9-17(11-20)15-35-14-16/h1-4,12,16-17,20H,5-11,13-15H2,(H,29,34)/t16-,17-/m0/s1
InChIKeyGCFCTNAWCIBAIB-IRXDYDNUSA-N
XLogP2.61
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(1S,5S)-3-oxabicyclo[3.3.1]nonan-7-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S)-3-oxabicyclo[3.3.1]nonan-7-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide?
The IUPAC name of N-[(1S,5S)-3-oxabicyclo[3.3.1]nonan-7-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide (CID 118473911) is N-[(1S,5S)-3-oxabicyclo[3.3.1]nonan-7-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(1S,5S)-3-oxabicyclo[3.3.1]nonan-7-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[(1S,5S)-3-oxabicyclo[3.3.1]nonan-7-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide is O=C(CN1CCN(c2nncc(-c3ccc(C(F)(F)F)cc3)n2)CC1)NC1C[C@H]2COC[C@H](C1)C2.
What is the InChIKey of N-[(1S,5S)-3-oxabicyclo[3.3.1]nonan-7-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide?
The InChIKey is GCFCTNAWCIBAIB-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H29F3N6O2/c25-24(26,27)19-3-1-18(2-4-19)21-12-28-31-23(30-21)33-7-5-32(6-8-33)13-22(34)29-20-10-16-9-17(11-20)15-35-14-16/h1-4,12,16-17,20H,5-11,13-15H2,(H,29,34)/t16-,17-/m0/s1.
What are the key properties of N-[(1S,5S)-3-oxabicyclo[3.3.1]nonan-7-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide?
N-[(1S,5S)-3-oxabicyclo[3.3.1]nonan-7-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide has a molecular weight of 490.53 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S)-3-oxabicyclo[3.3.1]nonan-7-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 118473911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).