2-acetamidoethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate

C21H20ClF2N3O4 — CID 142433539

IUPAC2-acetamidoethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(=O)NCCOC(=O)N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21
InChIInChI=1S/C21H20ClF2N3O4/c1-11(28)25-8-9-31-21(30)27-18-7-4-13-14(3-6-17(24)19(13)18)20(29)26-12-2-5-16(23)15(22)10-12/h2-3,5-6,10,18H,4,7-9H2,1H3,(H,25,28)(H,26,29)(H,27,30)/t18-/m0/s1
InChIKeyPNXAJFUHISZBSB-SFHVURJKSA-N
MW451.86 g/mol
LogP3.72
Rot. Bonds6

About 2-acetamidoethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate

2-acetamidoethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 142433539) has the molecular formula C21H20ClF2N3O4 and a molecular weight of 451.86 g/mol. Its IUPAC name is 2-acetamidoethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Name2-acetamidoethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID142433539
Molecular FormulaC21H20ClF2N3O4
Molecular Weight451.86 g/mol
Exact Mass451.11
IUPAC Name2-acetamidoethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(=O)NCCOC(=O)N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21
InChIInChI=1S/C21H20ClF2N3O4/c1-11(28)25-8-9-31-21(30)27-18-7-4-13-14(3-6-17(24)19(13)18)20(29)26-12-2-5-16(23)15(22)10-12/h2-3,5-6,10,18H,4,7-9H2,1H3,(H,25,28)(H,26,29)(H,27,30)/t18-/m0/s1
InChIKeyPNXAJFUHISZBSB-SFHVURJKSA-N
XLogP3.72
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.86
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamidoethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of 2-acetamidoethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate (CID 142433539) is 2-acetamidoethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for 2-acetamidoethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for 2-acetamidoethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate is CC(=O)NCCOC(=O)N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21.
What is the InChIKey of 2-acetamidoethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is PNXAJFUHISZBSB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20ClF2N3O4/c1-11(28)25-8-9-31-21(30)27-18-7-4-13-14(3-6-17(24)19(13)18)20(29)26-12-2-5-16(23)15(22)10-12/h2-3,5-6,10,18H,4,7-9H2,1H3,(H,25,28)(H,26,29)(H,27,30)/t18-/m0/s1.
What are the key properties of 2-acetamidoethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate?
2-acetamidoethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 451.86 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoethyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 142433539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).