(1S,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine

C16H18F3N5 — CID 67998742

IUPAC(1S,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine
SMILESCC[C@@H]1C[C@H](N)C[C@@H]1c1nc(C(F)(F)F)c2cnc3[nH]ccc3n12
InChIInChI=1S/C16H18F3N5/c1-2-8-5-9(20)6-10(8)15-23-13(16(17,18)19)12-7-22-14-11(24(12)15)3-4-21-14/h3-4,7-10,21H,2,5-6,20H2,1H3/t8-,9+,10+/m1/s1
InChIKeyPTWVZOXQOPSQIG-UTLUCORTSA-N
MW337.35 g/mol
LogP3.46
Rot. Bonds2

About (1S,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine

(1S,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine (PubChem CID 67998742) has the molecular formula C16H18F3N5 and a molecular weight of 337.35 g/mol. Its IUPAC name is (1S,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine.

Molecular Properties

Compound Name(1S,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine
PubChem CID67998742
Molecular FormulaC16H18F3N5
Molecular Weight337.35 g/mol
Exact Mass337.15
IUPAC Name(1S,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine
SMILESCC[C@@H]1C[C@H](N)C[C@@H]1c1nc(C(F)(F)F)c2cnc3[nH]ccc3n12
InChIInChI=1S/C16H18F3N5/c1-2-8-5-9(20)6-10(8)15-23-13(16(17,18)19)12-7-22-14-11(24(12)15)3-4-21-14/h3-4,7-10,21H,2,5-6,20H2,1H3/t8-,9+,10+/m1/s1
InChIKeyPTWVZOXQOPSQIG-UTLUCORTSA-N
XLogP3.46
TPSA72.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine?
The IUPAC name of (1S,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine (CID 67998742) is (1S,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine.
What is the SMILES notation for (1S,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine?
The canonical SMILES for (1S,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine is CC[C@@H]1C[C@H](N)C[C@@H]1c1nc(C(F)(F)F)c2cnc3[nH]ccc3n12.
What is the InChIKey of (1S,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine?
The InChIKey is PTWVZOXQOPSQIG-UTLUCORTSA-N. The full InChI is InChI=1S/C16H18F3N5/c1-2-8-5-9(20)6-10(8)15-23-13(16(17,18)19)12-7-22-14-11(24(12)15)3-4-21-14/h3-4,7-10,21H,2,5-6,20H2,1H3/t8-,9+,10+/m1/s1.
What are the key properties of (1S,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine?
(1S,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine has a molecular weight of 337.35 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine is sourced from PubChem (CID 67998742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).