[[(1R,3S)-1-amino-3-[(6S)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]-hydroxymethyl] 2,2,2-trifluoroacetate

C24H34F3NO3 — CID 142801075

IUPAC[[(1R,3S)-1-amino-3-[(6S)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]-hydroxymethyl] 2,2,2-trifluoroacetate
SMILESCCCCCC[C@H]1CCc2cc([C@H]3CC[C@](N)(C(O)OC(=O)C(F)(F)F)C3)ccc2C1
InChIInChI=1S/C24H34F3NO3/c1-2-3-4-5-6-16-7-8-18-14-19(10-9-17(18)13-16)20-11-12-23(28,15-20)21(29)31-22(30)24(25,26)27/h9-10,14,16,20-21,29H,2-8,11-13,15,28H2,1H3/t16-,20-,21?,23+/m0/s1
InChIKeyNXYNNMIRNNYLQH-BWLIKDKNSA-N
MW441.53 g/mol
LogP5.15
Rot. Bonds8

About [[(1R,3S)-1-amino-3-[(6S)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]-hydroxymethyl] 2,2,2-trifluoroacetate

[[(1R,3S)-1-amino-3-[(6S)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]-hydroxymethyl] 2,2,2-trifluoroacetate (PubChem CID 142801075) has the molecular formula C24H34F3NO3 and a molecular weight of 441.53 g/mol. Its IUPAC name is [[(1R,3S)-1-amino-3-[(6S)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]-hydroxymethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[(1R,3S)-1-amino-3-[(6S)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]-hydroxymethyl] 2,2,2-trifluoroacetate
PubChem CID142801075
Molecular FormulaC24H34F3NO3
Molecular Weight441.53 g/mol
Exact Mass441.25
IUPAC Name[[(1R,3S)-1-amino-3-[(6S)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]-hydroxymethyl] 2,2,2-trifluoroacetate
SMILESCCCCCC[C@H]1CCc2cc([C@H]3CC[C@](N)(C(O)OC(=O)C(F)(F)F)C3)ccc2C1
InChIInChI=1S/C24H34F3NO3/c1-2-3-4-5-6-16-7-8-18-14-19(10-9-17(18)13-16)20-11-12-23(28,15-20)21(29)31-22(30)24(25,26)27/h9-10,14,16,20-21,29H,2-8,11-13,15,28H2,1H3/t16-,20-,21?,23+/m0/s1
InChIKeyNXYNNMIRNNYLQH-BWLIKDKNSA-N
XLogP5.15
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1R,3S)-1-amino-3-[(6S)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
CID 90342997
[(1S,3S)-1-methyl-3-(6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl]methanol
CID 145021568
6-(4-butylcyclohexyl)-2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 20500738
[(1R,3R)-1-amino-3-[(6S)-6-(5-methoxypentyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
CID 118877371
(5R,8S)-8-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one
CID 86730048
2-ethyl-6-(4-hexylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
CID 20500147
[(1R,3S)-1-amino-3-[6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
CID 118877246
2-butyl-6-(4-butylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
CID 20500349
6-decyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 139896307
[(1S,3S)-1-amino-3-(6-pentoxy-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl]methanol
CID 118877560
[(1S,3S)-1-amino-3-[6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
CID 138106694
methyl 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 58719130

Frequently Asked Questions

What is the IUPAC name of [[(1R,3S)-1-amino-3-[(6S)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]-hydroxymethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [[(1R,3S)-1-amino-3-[(6S)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]-hydroxymethyl] 2,2,2-trifluoroacetate (CID 142801075) is [[(1R,3S)-1-amino-3-[(6S)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]-hydroxymethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[(1R,3S)-1-amino-3-[(6S)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]-hydroxymethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [[(1R,3S)-1-amino-3-[(6S)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]-hydroxymethyl] 2,2,2-trifluoroacetate is CCCCCC[C@H]1CCc2cc([C@H]3CC[C@](N)(C(O)OC(=O)C(F)(F)F)C3)ccc2C1.
What is the InChIKey of [[(1R,3S)-1-amino-3-[(6S)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]-hydroxymethyl] 2,2,2-trifluoroacetate?
The InChIKey is NXYNNMIRNNYLQH-BWLIKDKNSA-N. The full InChI is InChI=1S/C24H34F3NO3/c1-2-3-4-5-6-16-7-8-18-14-19(10-9-17(18)13-16)20-11-12-23(28,15-20)21(29)31-22(30)24(25,26)27/h9-10,14,16,20-21,29H,2-8,11-13,15,28H2,1H3/t16-,20-,21?,23+/m0/s1.
What are the key properties of [[(1R,3S)-1-amino-3-[(6S)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]-hydroxymethyl] 2,2,2-trifluoroacetate?
[[(1R,3S)-1-amino-3-[(6S)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]-hydroxymethyl] 2,2,2-trifluoroacetate has a molecular weight of 441.53 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,3S)-1-amino-3-[(6S)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]-hydroxymethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 142801075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).