(1S)-1,4-dimethyl-2,3-dihydro-1H-indene;2-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]propanamide

C23H29F3N2O2 — CID 171787338

IUPAC(1S)-1,4-dimethyl-2,3-dihydro-1H-indene;2-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]propanamide
SMILESCC(C)C(=O)NCc1ccnc(OCC(F)(F)F)c1.Cc1cccc2c1CC[C@@H]2C
InChIInChI=1S/C12H15F3N2O2.C11H14/c1-8(2)11(18)17-6-9-3-4-16-10(5-9)19-7-12(13,14)15;1-8-4-3-5-10-9(2)6-7-11(8)10/h3-5,8H,6-7H2,1-2H3,(H,17,18);3-5,9H,6-7H2,1-2H3/t;9-/m.0/s1
InChIKeySTOJVVYZRDDJBL-NPULLEENSA-N
MW422.49 g/mol
LogP5.34
Rot. Bonds5

About (1S)-1,4-dimethyl-2,3-dihydro-1H-indene;2-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]propanamide

(1S)-1,4-dimethyl-2,3-dihydro-1H-indene;2-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]propanamide (PubChem CID 171787338) has the molecular formula C23H29F3N2O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is (1S)-1,4-dimethyl-2,3-dihydro-1H-indene;2-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name(1S)-1,4-dimethyl-2,3-dihydro-1H-indene;2-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]propanamide
PubChem CID171787338
Molecular FormulaC23H29F3N2O2
Molecular Weight422.49 g/mol
Exact Mass422.22
IUPAC Name(1S)-1,4-dimethyl-2,3-dihydro-1H-indene;2-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]propanamide
SMILESCC(C)C(=O)NCc1ccnc(OCC(F)(F)F)c1.Cc1cccc2c1CC[C@@H]2C
InChIInChI=1S/C12H15F3N2O2.C11H14/c1-8(2)11(18)17-6-9-3-4-16-10(5-9)19-7-12(13,14)15;1-8-4-3-5-10-9(2)6-7-11(8)10/h3-5,8H,6-7H2,1-2H3,(H,17,18);3-5,9H,6-7H2,1-2H3/t;9-/m.0/s1
InChIKeySTOJVVYZRDDJBL-NPULLEENSA-N
XLogP5.34
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 171787331
2-hydroxy-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]cyclopentane-1-carboxamide
CID 110014086
methyl N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate
CID 171787356
N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyridine-4-carboxamide
CID 39503685
2-(5-fluoro-2-methylphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]acetamide
CID 171787141
3,3-dimethyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]cyclobutane-1-carboxamide
CID 178036152
5-amino-2-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]benzamide;dihydrochloride
CID 120641796
5-(cyclopropylsulfamoyl)-2-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]benzamide
CID 39502349
N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]piperidine-2-carboxamide
CID 119847050
1-(1-bicyclo[1.1.1]pentanyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 162524382
1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 171787434
1-amino-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 119847030

Frequently Asked Questions

What is the IUPAC name of (1S)-1,4-dimethyl-2,3-dihydro-1H-indene;2-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]propanamide?
The IUPAC name of (1S)-1,4-dimethyl-2,3-dihydro-1H-indene;2-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]propanamide (CID 171787338) is (1S)-1,4-dimethyl-2,3-dihydro-1H-indene;2-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]propanamide.
What is the SMILES notation for (1S)-1,4-dimethyl-2,3-dihydro-1H-indene;2-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]propanamide?
The canonical SMILES for (1S)-1,4-dimethyl-2,3-dihydro-1H-indene;2-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]propanamide is CC(C)C(=O)NCc1ccnc(OCC(F)(F)F)c1.Cc1cccc2c1CC[C@@H]2C.
What is the InChIKey of (1S)-1,4-dimethyl-2,3-dihydro-1H-indene;2-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]propanamide?
The InChIKey is STOJVVYZRDDJBL-NPULLEENSA-N. The full InChI is InChI=1S/C12H15F3N2O2.C11H14/c1-8(2)11(18)17-6-9-3-4-16-10(5-9)19-7-12(13,14)15;1-8-4-3-5-10-9(2)6-7-11(8)10/h3-5,8H,6-7H2,1-2H3,(H,17,18);3-5,9H,6-7H2,1-2H3/t;9-/m.0/s1.
What are the key properties of (1S)-1,4-dimethyl-2,3-dihydro-1H-indene;2-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]propanamide?
(1S)-1,4-dimethyl-2,3-dihydro-1H-indene;2-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]propanamide has a molecular weight of 422.49 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1,4-dimethyl-2,3-dihydro-1H-indene;2-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]propanamide is sourced from PubChem (CID 171787338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).