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

C18H20F3N5O — CID 67999575

IUPAC(1S,3R,4S)-3-ethyl-4-[10-(2,2,2-trifluoroethyl)-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(CC(F)(F)F)c2cnc3[nH]ccc3n12
InChIInChI=1S/C18H20F3N5O/c1-2-9-5-10(15(22)27)6-11(9)17-25-12(7-18(19,20)21)14-8-24-16-13(26(14)17)3-4-23-16/h3-4,8-11,23H,2,5-7H2,1H3,(H2,22,27)/t9-,10+,11+/m1/s1
InChIKeyZBZNDMKQFFGYQD-VWYCJHECSA-N
MW379.39 g/mol
LogP3.32
Rot. Bonds4

About (1S,3R,4S)-3-ethyl-4-[10-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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 67999575) has the molecular formula C18H20F3N5O and a molecular weight of 379.39 g/mol. Its IUPAC name is (1S,3R,4S)-3-ethyl-4-[10-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-carboxamide
PubChem CID67999575
Molecular FormulaC18H20F3N5O
Molecular Weight379.39 g/mol
Exact Mass379.16
IUPAC Name(1S,3R,4S)-3-ethyl-4-[10-(2,2,2-trifluoroethyl)-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(CC(F)(F)F)c2cnc3[nH]ccc3n12
InChIInChI=1S/C18H20F3N5O/c1-2-9-5-10(15(22)27)6-11(9)17-25-12(7-18(19,20)21)14-8-24-16-13(26(14)17)3-4-23-16/h3-4,8-11,23H,2,5-7H2,1H3,(H2,22,27)/t9-,10+,11+/m1/s1
InChIKeyZBZNDMKQFFGYQD-VWYCJHECSA-N
XLogP3.32
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,3R,4S)-3-ethyl-4-[10-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-carboxamide (CID 67999575) is (1S,3R,4S)-3-ethyl-4-[10-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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(CC(F)(F)F)c2cnc3[nH]ccc3n12.
What is the InChIKey of (1S,3R,4S)-3-ethyl-4-[10-(2,2,2-trifluoroethyl)-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 ZBZNDMKQFFGYQD-VWYCJHECSA-N. The full InChI is InChI=1S/C18H20F3N5O/c1-2-9-5-10(15(22)27)6-11(9)17-25-12(7-18(19,20)21)14-8-24-16-13(26(14)17)3-4-23-16/h3-4,8-11,23H,2,5-7H2,1H3,(H2,22,27)/t9-,10+,11+/m1/s1.
What are the key properties of (1S,3R,4S)-3-ethyl-4-[10-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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 379.39 g/mol, XLogP of 3.32, 4 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-(2,2,2-trifluoroethyl)-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 67999575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).