4-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]propan-2-yl]benzamide

C24H23F4N3O3 — CID 167875766

IUPAC4-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]propan-2-yl]benzamide
SMILESO=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(O)C(F)(F)F)C1)c1ccc(F)cc1
InChIInChI=1S/C24H23F4N3O3/c25-17-7-5-14(6-8-17)22(33)30-20(11-16-12-29-19-4-2-1-3-18(16)19)23(34)31-10-9-15(13-31)21(32)24(26,27)28/h1-8,12,15,20-21,29,32H,9-11,13H2,(H,30,33)/t15?,20-,21?/m1/s1
InChIKeyOFKGHMAMZPXQFJ-VZDHWGDASA-N
MW477.46 g/mol
LogP3.42
Rot. Bonds6

About 4-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]propan-2-yl]benzamide

4-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]propan-2-yl]benzamide (PubChem CID 167875766) has the molecular formula C24H23F4N3O3 and a molecular weight of 477.46 g/mol. Its IUPAC name is 4-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]propan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]propan-2-yl]benzamide
PubChem CID167875766
Molecular FormulaC24H23F4N3O3
Molecular Weight477.46 g/mol
Exact Mass477.17
IUPAC Name4-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]propan-2-yl]benzamide
SMILESO=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(O)C(F)(F)F)C1)c1ccc(F)cc1
InChIInChI=1S/C24H23F4N3O3/c25-17-7-5-14(6-8-17)22(33)30-20(11-16-12-29-19-4-2-1-3-18(16)19)23(34)31-10-9-15(13-31)21(32)24(26,27)28/h1-8,12,15,20-21,29,32H,9-11,13H2,(H,30,33)/t15?,20-,21?/m1/s1
InChIKeyOFKGHMAMZPXQFJ-VZDHWGDASA-N
XLogP3.42
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
CID 41322114
N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
CID 110286344
N-[(2S)-1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
CID 26001788
N-[1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide
CID 112843422
N-[3-(1H-indol-3-yl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl]acetamide
CID 55981658
N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide
CID 110286467
1-[2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]-N-methylpiperidine-4-carboxamide
CID 55520175
2-amino-N-[3-(1H-indol-3-yl)-1-oxo-1-(4-phenylpiperidin-1-yl)propan-2-yl]-2-methylpropanamide;hydrochloride
CID 21221997
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,2-dimethylpropanamide
CID 110286392
N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]furan-2-carboxamide
CID 110286471
N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]benzamide
CID 59929836
N-[3-(1H-indol-3-yl)-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide
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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]propan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]propan-2-yl]benzamide (CID 167875766) is 4-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]propan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]propan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]propan-2-yl]benzamide is O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(O)C(F)(F)F)C1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]propan-2-yl]benzamide?
The InChIKey is OFKGHMAMZPXQFJ-VZDHWGDASA-N. The full InChI is InChI=1S/C24H23F4N3O3/c25-17-7-5-14(6-8-17)22(33)30-20(11-16-12-29-19-4-2-1-3-18(16)19)23(34)31-10-9-15(13-31)21(32)24(26,27)28/h1-8,12,15,20-21,29,32H,9-11,13H2,(H,30,33)/t15?,20-,21?/m1/s1.
What are the key properties of 4-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]propan-2-yl]benzamide?
4-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]propan-2-yl]benzamide has a molecular weight of 477.46 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]propan-2-yl]benzamide is sourced from PubChem (CID 167875766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).