(1R)-1-[3-[(1S,3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol

C17H20F3N5O — CID 71230234

IUPAC(1R)-1-[3-[(1S,3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
SMILESC[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](NCC(F)(F)F)C1
InChIInChI=1S/C17H20F3N5O/c1-9(26)16-24-13-7-22-15-12(4-5-21-15)14(13)25(16)11-3-2-10(6-11)23-8-17(18,19)20/h4-5,7,9-11,23,26H,2-3,6,8H2,1H3,(H,21,22)/t9-,10-,11+/m1/s1
InChIKeyQEKANLQOSSFFGI-MXWKQRLJSA-N
MW367.38 g/mol
LogP3.21
Rot. Bonds4

About (1R)-1-[3-[(1S,3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol

(1R)-1-[3-[(1S,3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (PubChem CID 71230234) has the molecular formula C17H20F3N5O and a molecular weight of 367.38 g/mol. Its IUPAC name is (1R)-1-[3-[(1S,3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[3-[(1S,3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
PubChem CID71230234
Molecular FormulaC17H20F3N5O
Molecular Weight367.38 g/mol
Exact Mass367.16
IUPAC Name(1R)-1-[3-[(1S,3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
SMILESC[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](NCC(F)(F)F)C1
InChIInChI=1S/C17H20F3N5O/c1-9(26)16-24-13-7-22-15-12(4-5-21-15)14(13)25(16)11-3-2-10(6-11)23-8-17(18,19)20/h4-5,7,9-11,23,26H,2-3,6,8H2,1H3,(H,21,22)/t9-,10-,11+/m1/s1
InChIKeyQEKANLQOSSFFGI-MXWKQRLJSA-N
XLogP3.21
TPSA78.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R)-1-[3-[(1S,3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-[(1S,3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The IUPAC name of (1R)-1-[3-[(1S,3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (CID 71230234) is (1R)-1-[3-[(1S,3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol.
What is the SMILES notation for (1R)-1-[3-[(1S,3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The canonical SMILES for (1R)-1-[3-[(1S,3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol is C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](NCC(F)(F)F)C1.
What is the InChIKey of (1R)-1-[3-[(1S,3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The InChIKey is QEKANLQOSSFFGI-MXWKQRLJSA-N. The full InChI is InChI=1S/C17H20F3N5O/c1-9(26)16-24-13-7-22-15-12(4-5-21-15)14(13)25(16)11-3-2-10(6-11)23-8-17(18,19)20/h4-5,7,9-11,23,26H,2-3,6,8H2,1H3,(H,21,22)/t9-,10-,11+/m1/s1.
What are the key properties of (1R)-1-[3-[(1S,3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
(1R)-1-[3-[(1S,3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol has a molecular weight of 367.38 g/mol, XLogP of 3.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-[(1S,3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol is sourced from PubChem (CID 71230234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).