(3aS,4R,6aR)-4-azido-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C15H17F3N4 — CID 71818697

IUPAC(3aS,4R,6aR)-4-azido-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILES[N-]=[N+]=N[C@@H]1CC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21
InChIInChI=1S/C15H17F3N4/c16-15(17,18)12-3-1-2-10(6-12)7-22-8-11-4-5-14(20-21-19)13(11)9-22/h1-3,6,11,13-14H,4-5,7-9H2/t11-,13+,14+/m0/s1
InChIKeyBVZZGECDSQOPBT-IACUBPJLSA-N
MW310.32 g/mol
LogP4.23
Rot. Bonds3

About (3aS,4R,6aR)-4-azido-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

(3aS,4R,6aR)-4-azido-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 71818697) has the molecular formula C15H17F3N4 and a molecular weight of 310.32 g/mol. Its IUPAC name is (3aS,4R,6aR)-4-azido-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aS,4R,6aR)-4-azido-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID71818697
Molecular FormulaC15H17F3N4
Molecular Weight310.32 g/mol
Exact Mass310.14
IUPAC Name(3aS,4R,6aR)-4-azido-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILES[N-]=[N+]=N[C@@H]1CC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21
InChIInChI=1S/C15H17F3N4/c16-15(17,18)12-3-1-2-10(6-12)7-22-8-11-4-5-14(20-21-19)13(11)9-22/h1-3,6,11,13-14H,4-5,7-9H2/t11-,13+,14+/m0/s1
InChIKeyBVZZGECDSQOPBT-IACUBPJLSA-N
XLogP4.23
TPSA52.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(trifluoromethyl)phenyl]methyl]azetidine-3-thiol
CID 86226767
3-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 80677072
(2S)-N-[(3aS,4R,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4-methylpentanamide
CID 91040414
4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 80679005
N-[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-diphenylacetamide
CID 66590302
N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3,3-diphenylpropanamide
CID 66590279
N-[(3aS,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-bis(4-fluorophenyl)acetamide
CID 90801528
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-amine
CID 24904810
N-[(3aS,4R,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3,3-dimethyl-2-phenylbutanamide
CID 90765386
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 119905166
1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-ol
CID 5180021
3-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 63386578

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aR)-4-azido-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aS,4R,6aR)-4-azido-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 71818697) is (3aS,4R,6aR)-4-azido-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aS,4R,6aR)-4-azido-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aS,4R,6aR)-4-azido-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is [N-]=[N+]=N[C@@H]1CC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21.
What is the InChIKey of (3aS,4R,6aR)-4-azido-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is BVZZGECDSQOPBT-IACUBPJLSA-N. The full InChI is InChI=1S/C15H17F3N4/c16-15(17,18)12-3-1-2-10(6-12)7-22-8-11-4-5-14(20-21-19)13(11)9-22/h1-3,6,11,13-14H,4-5,7-9H2/t11-,13+,14+/m0/s1.
What are the key properties of (3aS,4R,6aR)-4-azido-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aS,4R,6aR)-4-azido-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 310.32 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aR)-4-azido-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 71818697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).