N-[(1S,2R)-6,7-dimethoxy-1-(5-propylthiophen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide

C21H24F3NO3S — CID 10598583

IUPACN-[(1S,2R)-6,7-dimethoxy-1-(5-propylthiophen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide
SMILESCCCc1cc([C@@H]2c3cc(OC)c(OC)cc3CC[C@H]2NC(=O)C(F)(F)F)cs1
InChIInChI=1S/C21H24F3NO3S/c1-4-5-14-8-13(11-29-14)19-15-10-18(28-3)17(27-2)9-12(15)6-7-16(19)25-20(26)21(22,23)24/h8-11,16,19H,4-7H2,1-3H3,(H,25,26)/t16-,19-/m1/s1
InChIKeyISLONGPFUAXDOS-VQIMIIECSA-N
MW427.49 g/mol
LogP4.84
Rot. Bonds6

About N-[(1S,2R)-6,7-dimethoxy-1-(5-propylthiophen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide

N-[(1S,2R)-6,7-dimethoxy-1-(5-propylthiophen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 10598583) has the molecular formula C21H24F3NO3S and a molecular weight of 427.49 g/mol. Its IUPAC name is N-[(1S,2R)-6,7-dimethoxy-1-(5-propylthiophen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1S,2R)-6,7-dimethoxy-1-(5-propylthiophen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide
PubChem CID10598583
Molecular FormulaC21H24F3NO3S
Molecular Weight427.49 g/mol
Exact Mass427.14
IUPAC NameN-[(1S,2R)-6,7-dimethoxy-1-(5-propylthiophen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide
SMILESCCCc1cc([C@@H]2c3cc(OC)c(OC)cc3CC[C@H]2NC(=O)C(F)(F)F)cs1
InChIInChI=1S/C21H24F3NO3S/c1-4-5-14-8-13(11-29-14)19-15-10-18(28-3)17(27-2)9-12(15)6-7-16(19)25-20(26)21(22,23)24/h8-11,16,19H,4-7H2,1-3H3,(H,25,26)/t16-,19-/m1/s1
InChIKeyISLONGPFUAXDOS-VQIMIIECSA-N
XLogP4.84
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-(5-propylthiophen-3-yl)butan-2-yl]-2,2,2-trifluoroacetamide
CID 11070316
2-(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
CID 84639455
ethyl N-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)carbamate
CID 110399711
(1S,10R)-4,5-dimethoxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene;hydrochloride
CID 70198156
N-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)propane-1-sulfonamide
CID 110399728
N-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-3-(2-methoxyphenyl)propanamide
CID 110399723
N-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-2-(4-fluorophenyl)acetamide
CID 110399683
N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-2,2,2-trifluoroacetamide
CID 108548772
N-[(1S)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 125432396
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 39098425
2-chloro-N-(2-hydroxy-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 67800169
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-N-methylacetamide
CID 25147351

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-6,7-dimethoxy-1-(5-propylthiophen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1S,2R)-6,7-dimethoxy-1-(5-propylthiophen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide (CID 10598583) is N-[(1S,2R)-6,7-dimethoxy-1-(5-propylthiophen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1S,2R)-6,7-dimethoxy-1-(5-propylthiophen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1S,2R)-6,7-dimethoxy-1-(5-propylthiophen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide is CCCc1cc([C@@H]2c3cc(OC)c(OC)cc3CC[C@H]2NC(=O)C(F)(F)F)cs1.
What is the InChIKey of N-[(1S,2R)-6,7-dimethoxy-1-(5-propylthiophen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is ISLONGPFUAXDOS-VQIMIIECSA-N. The full InChI is InChI=1S/C21H24F3NO3S/c1-4-5-14-8-13(11-29-14)19-15-10-18(28-3)17(27-2)9-12(15)6-7-16(19)25-20(26)21(22,23)24/h8-11,16,19H,4-7H2,1-3H3,(H,25,26)/t16-,19-/m1/s1.
What are the key properties of N-[(1S,2R)-6,7-dimethoxy-1-(5-propylthiophen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide?
N-[(1S,2R)-6,7-dimethoxy-1-(5-propylthiophen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 427.49 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-6,7-dimethoxy-1-(5-propylthiophen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 10598583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).