(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]cyclopentane-1-carboxamide

C17H18F3N5O — CID 67998740

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]cyclopentane-1-carboxamide
SMILESCC[C@@H]1C[C@H](C(N)=O)C[C@@H]1c1nc(C(F)(F)F)c2cnc3[nH]ccc3n12
InChIInChI=1S/C17H18F3N5O/c1-2-8-5-9(14(21)26)6-10(8)16-24-13(17(18,19)20)12-7-23-15-11(25(12)16)3-4-22-15/h3-4,7-10,22H,2,5-6H2,1H3,(H2,21,26)/t8-,9+,10+/m1/s1
InChIKeyHDKPKKVJVKZIAX-UTLUCORTSA-N
MW365.36 g/mol
LogP3.23
Rot. Bonds3

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]cyclopentane-1-carboxamide

(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]cyclopentane-1-carboxamide (PubChem CID 67998740) has the molecular formula C17H18F3N5O and a molecular weight of 365.36 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]cyclopentane-1-carboxamide.

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]cyclopentane-1-carboxamide
PubChem CID67998740
Molecular FormulaC17H18F3N5O
Molecular Weight365.36 g/mol
Exact Mass365.15
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]cyclopentane-1-carboxamide
SMILESCC[C@@H]1C[C@H](C(N)=O)C[C@@H]1c1nc(C(F)(F)F)c2cnc3[nH]ccc3n12
InChIInChI=1S/C17H18F3N5O/c1-2-8-5-9(14(21)26)6-10(8)16-24-13(17(18,19)20)12-7-23-15-11(25(12)16)3-4-22-15/h3-4,7-10,22H,2,5-6H2,1H3,(H2,21,26)/t8-,9+,10+/m1/s1
InChIKeyHDKPKKVJVKZIAX-UTLUCORTSA-N
XLogP3.23
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.23
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]cyclopentane-1-carboxamide 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]cyclopentane-1-carboxamide?
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]cyclopentane-1-carboxamide (CID 67998740) 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]cyclopentane-1-carboxamide.
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]cyclopentane-1-carboxamide?
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]cyclopentane-1-carboxamide is CC[C@@H]1C[C@H](C(N)=O)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]cyclopentane-1-carboxamide?
The InChIKey is HDKPKKVJVKZIAX-UTLUCORTSA-N. The full InChI is InChI=1S/C17H18F3N5O/c1-2-8-5-9(14(21)26)6-10(8)16-24-13(17(18,19)20)12-7-23-15-11(25(12)16)3-4-22-15/h3-4,7-10,22H,2,5-6H2,1H3,(H2,21,26)/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]cyclopentane-1-carboxamide?
(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]cyclopentane-1-carboxamide has a molecular weight of 365.36 g/mol, XLogP of 3.23, 3 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]cyclopentane-1-carboxamide is sourced from PubChem (CID 67998740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).