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

C18H22F3N5O — CID 67345882

IUPAC(1R)-1-[3-[4-(2,2,2-trifluoroethylamino)cyclohexyl]-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]ccc3c2n1C1CCC(NCC(F)(F)F)CC1
InChIInChI=1S/C18H22F3N5O/c1-10(27)17-25-14-8-23-16-13(6-7-22-16)15(14)26(17)12-4-2-11(3-5-12)24-9-18(19,20)21/h6-8,10-12,24,27H,2-5,9H2,1H3,(H,22,23)/t10-,11?,12?/m1/s1
InChIKeyHIXYDBSLZYKHEU-VOMCLLRMSA-N
MW381.40 g/mol
LogP3.60
Rot. Bonds4

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

(1R)-1-[3-[4-(2,2,2-trifluoroethylamino)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (PubChem CID 67345882) has the molecular formula C18H22F3N5O and a molecular weight of 381.40 g/mol. Its IUPAC name is (1R)-1-[3-[4-(2,2,2-trifluoroethylamino)cyclohexyl]-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-[4-(2,2,2-trifluoroethylamino)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
PubChem CID67345882
Molecular FormulaC18H22F3N5O
Molecular Weight381.40 g/mol
Exact Mass381.18
IUPAC Name(1R)-1-[3-[4-(2,2,2-trifluoroethylamino)cyclohexyl]-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]ccc3c2n1C1CCC(NCC(F)(F)F)CC1
InChIInChI=1S/C18H22F3N5O/c1-10(27)17-25-14-8-23-16-13(6-7-22-16)15(14)26(17)12-4-2-11(3-5-12)24-9-18(19,20)21/h6-8,10-12,24,27H,2-5,9H2,1H3,(H,22,23)/t10-,11?,12?/m1/s1
InChIKeyHIXYDBSLZYKHEU-VOMCLLRMSA-N
XLogP3.60
TPSA78.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R)-1-[3-[4-(2,2,2-trifluoroethylamino)cyclohexyl]-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-[4-(2,2,2-trifluoroethylamino)cyclohexyl]-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-[4-(2,2,2-trifluoroethylamino)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (CID 67345882) is (1R)-1-[3-[4-(2,2,2-trifluoroethylamino)cyclohexyl]-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-[4-(2,2,2-trifluoroethylamino)cyclohexyl]-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-[4-(2,2,2-trifluoroethylamino)cyclohexyl]-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]ccc3c2n1C1CCC(NCC(F)(F)F)CC1.
What is the InChIKey of (1R)-1-[3-[4-(2,2,2-trifluoroethylamino)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The InChIKey is HIXYDBSLZYKHEU-VOMCLLRMSA-N. The full InChI is InChI=1S/C18H22F3N5O/c1-10(27)17-25-14-8-23-16-13(6-7-22-16)15(14)26(17)12-4-2-11(3-5-12)24-9-18(19,20)21/h6-8,10-12,24,27H,2-5,9H2,1H3,(H,22,23)/t10-,11?,12?/m1/s1.
What are the key properties of (1R)-1-[3-[4-(2,2,2-trifluoroethylamino)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
(1R)-1-[3-[4-(2,2,2-trifluoroethylamino)cyclohexyl]-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 381.40 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-[4-(2,2,2-trifluoroethylamino)cyclohexyl]-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 67345882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).