(2S)-N-[(1S,2S)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-2-yl]-2-(4-fluorophenyl)propanamide

C20H21F3N2O — CID 137441352

IUPAC(2S)-N-[(1S,2S)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-2-yl]-2-(4-fluorophenyl)propanamide
SMILESC[C@H](C(=O)N[C@H]1Cc2ccccc2[C@@H]1NCC(F)F)c1ccc(F)cc1
InChIInChI=1S/C20H21F3N2O/c1-12(13-6-8-15(21)9-7-13)20(26)25-17-10-14-4-2-3-5-16(14)19(17)24-11-18(22)23/h2-9,12,17-19,24H,10-11H2,1H3,(H,25,26)/t12-,17-,19-/m0/s1
InChIKeyZYKNQJRPSLKWFR-KHDYIWLOSA-N
MW362.40 g/mol
LogP3.57
Rot. Bonds6

About (2S)-N-[(1S,2S)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-2-yl]-2-(4-fluorophenyl)propanamide

(2S)-N-[(1S,2S)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-2-yl]-2-(4-fluorophenyl)propanamide (PubChem CID 137441352) has the molecular formula C20H21F3N2O and a molecular weight of 362.40 g/mol. Its IUPAC name is (2S)-N-[(1S,2S)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-2-yl]-2-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S,2S)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-2-yl]-2-(4-fluorophenyl)propanamide
PubChem CID137441352
Molecular FormulaC20H21F3N2O
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Name(2S)-N-[(1S,2S)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-2-yl]-2-(4-fluorophenyl)propanamide
SMILESC[C@H](C(=O)N[C@H]1Cc2ccccc2[C@@H]1NCC(F)F)c1ccc(F)cc1
InChIInChI=1S/C20H21F3N2O/c1-12(13-6-8-15(21)9-7-13)20(26)25-17-10-14-4-2-3-5-16(14)19(17)24-11-18(22)23/h2-9,12,17-19,24H,10-11H2,1H3,(H,25,26)/t12-,17-,19-/m0/s1
InChIKeyZYKNQJRPSLKWFR-KHDYIWLOSA-N
XLogP3.57
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,2S)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-2-yl]-2-(4-fluorophenyl)propanamide?
The IUPAC name of (2S)-N-[(1S,2S)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-2-yl]-2-(4-fluorophenyl)propanamide (CID 137441352) is (2S)-N-[(1S,2S)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-2-yl]-2-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-N-[(1S,2S)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-2-yl]-2-(4-fluorophenyl)propanamide?
The canonical SMILES for (2S)-N-[(1S,2S)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-2-yl]-2-(4-fluorophenyl)propanamide is C[C@H](C(=O)N[C@H]1Cc2ccccc2[C@@H]1NCC(F)F)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[(1S,2S)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-2-yl]-2-(4-fluorophenyl)propanamide?
The InChIKey is ZYKNQJRPSLKWFR-KHDYIWLOSA-N. The full InChI is InChI=1S/C20H21F3N2O/c1-12(13-6-8-15(21)9-7-13)20(26)25-17-10-14-4-2-3-5-16(14)19(17)24-11-18(22)23/h2-9,12,17-19,24H,10-11H2,1H3,(H,25,26)/t12-,17-,19-/m0/s1.
What are the key properties of (2S)-N-[(1S,2S)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-2-yl]-2-(4-fluorophenyl)propanamide?
(2S)-N-[(1S,2S)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-2-yl]-2-(4-fluorophenyl)propanamide has a molecular weight of 362.40 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S,2S)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-2-yl]-2-(4-fluorophenyl)propanamide is sourced from PubChem (CID 137441352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).