4-[[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]amino]-N-methylbenzamide

C20H21F2N3O2 — CID 86267703

IUPAC4-[[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(NC(=O)C[C@H](N)[C@H]2CCc3cc(F)c(F)cc32)cc1
InChIInChI=1S/C20H21F2N3O2/c1-24-20(27)11-2-5-13(6-3-11)25-19(26)10-18(23)14-7-4-12-8-16(21)17(22)9-15(12)14/h2-3,5-6,8-9,14,18H,4,7,10,23H2,1H3,(H,24,27)(H,25,26)/t14-,18-/m0/s1
InChIKeyUUUSSIDRKJSVFB-KSSFIOAISA-N
MW373.40 g/mol
LogP2.71
Rot. Bonds5

About 4-[[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]amino]-N-methylbenzamide

4-[[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]amino]-N-methylbenzamide (PubChem CID 86267703) has the molecular formula C20H21F2N3O2 and a molecular weight of 373.40 g/mol. Its IUPAC name is 4-[[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]amino]-N-methylbenzamide
PubChem CID86267703
Molecular FormulaC20H21F2N3O2
Molecular Weight373.40 g/mol
Exact Mass373.16
IUPAC Name4-[[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(NC(=O)C[C@H](N)[C@H]2CCc3cc(F)c(F)cc32)cc1
InChIInChI=1S/C20H21F2N3O2/c1-24-20(27)11-2-5-13(6-3-11)25-19(26)10-18(23)14-7-4-12-8-16(21)17(22)9-15(12)14/h2-3,5-6,8-9,14,18H,4,7,10,23H2,1H3,(H,24,27)(H,25,26)/t14-,18-/m0/s1
InChIKeyUUUSSIDRKJSVFB-KSSFIOAISA-N
XLogP2.71
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]amino]-N-methylbenzamide?
The IUPAC name of 4-[[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]amino]-N-methylbenzamide (CID 86267703) is 4-[[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]amino]-N-methylbenzamide.
What is the SMILES notation for 4-[[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]amino]-N-methylbenzamide?
The canonical SMILES for 4-[[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]amino]-N-methylbenzamide is CNC(=O)c1ccc(NC(=O)C[C@H](N)[C@H]2CCc3cc(F)c(F)cc32)cc1.
What is the InChIKey of 4-[[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]amino]-N-methylbenzamide?
The InChIKey is UUUSSIDRKJSVFB-KSSFIOAISA-N. The full InChI is InChI=1S/C20H21F2N3O2/c1-24-20(27)11-2-5-13(6-3-11)25-19(26)10-18(23)14-7-4-12-8-16(21)17(22)9-15(12)14/h2-3,5-6,8-9,14,18H,4,7,10,23H2,1H3,(H,24,27)(H,25,26)/t14-,18-/m0/s1.
What are the key properties of 4-[[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]amino]-N-methylbenzamide?
4-[[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]amino]-N-methylbenzamide has a molecular weight of 373.40 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]amino]-N-methylbenzamide is sourced from PubChem (CID 86267703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).