9,9-difluoro-N-[2-[(2S,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]fluorene-3-carboxamide

C22H19F5N2O3 — CID 169199420

IUPAC9,9-difluoro-N-[2-[(2S,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]fluorene-3-carboxamide
SMILESO=C(NCC(=O)N1C[C@H](C(F)(F)F)C[C@H]1CO)c1ccc2c(c1)-c1ccccc1C2(F)F
InChIInChI=1S/C22H19F5N2O3/c23-21(24)17-4-2-1-3-15(17)16-7-12(5-6-18(16)21)20(32)28-9-19(31)29-10-13(22(25,26)27)8-14(29)11-30/h1-7,13-14,30H,8-11H2,(H,28,32)/t13-,14+/m1/s1
InChIKeyYTOWKELAJYJHPN-KGLIPLIRSA-N
MW454.40 g/mol
LogP3.31
Rot. Bonds4

About 9,9-difluoro-N-[2-[(2S,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]fluorene-3-carboxamide

9,9-difluoro-N-[2-[(2S,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]fluorene-3-carboxamide (PubChem CID 169199420) has the molecular formula C22H19F5N2O3 and a molecular weight of 454.40 g/mol. Its IUPAC name is 9,9-difluoro-N-[2-[(2S,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]fluorene-3-carboxamide.

Molecular Properties

Compound Name9,9-difluoro-N-[2-[(2S,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]fluorene-3-carboxamide
PubChem CID169199420
Molecular FormulaC22H19F5N2O3
Molecular Weight454.40 g/mol
Exact Mass454.13
IUPAC Name9,9-difluoro-N-[2-[(2S,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]fluorene-3-carboxamide
SMILESO=C(NCC(=O)N1C[C@H](C(F)(F)F)C[C@H]1CO)c1ccc2c(c1)-c1ccccc1C2(F)F
InChIInChI=1S/C22H19F5N2O3/c23-21(24)17-4-2-1-3-15(17)16-7-12(5-6-18(16)21)20(32)28-9-19(31)29-10-13(22(25,26)27)8-14(29)11-30/h1-7,13-14,30H,8-11H2,(H,28,32)/t13-,14+/m1/s1
InChIKeyYTOWKELAJYJHPN-KGLIPLIRSA-N
XLogP3.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

9,9-difluoro-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]fluorene-3-carboxamide
CID 170299334
(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 170299427
(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-ethylsulfanylpyrrolidine-2-carboxylic acid
CID 170165779
methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylidenepyrrolidine-2-carboxylate
CID 170296825
methyl (2S,4S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(hydroxymethyl)-4-methylpyrrolidine-2-carboxylate
CID 170293366
N-[2-[(2S,4R)-4-[(dimethylamino)methyl]-2-(hydrazinecarbonyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-9,9-difluorofluorene-3-carboxamide
CID 170298376
benzyl (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate
CID 170292614
9,9-dimethyl-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]fluorene-3-carboxamide
CID 169197880
N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylpyrrolidine-2-carboxamide
CID 170293163
(4R)-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 170295032
(4R)-1-[2-[(9,9-difluoro-7-methylfluorene-3-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 169198775
benzyl (2S,4R)-4-(azidomethyl)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxylate
CID 169198889

Frequently Asked Questions

What is the IUPAC name of 9,9-difluoro-N-[2-[(2S,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]fluorene-3-carboxamide?
The IUPAC name of 9,9-difluoro-N-[2-[(2S,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]fluorene-3-carboxamide (CID 169199420) is 9,9-difluoro-N-[2-[(2S,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]fluorene-3-carboxamide.
What is the SMILES notation for 9,9-difluoro-N-[2-[(2S,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]fluorene-3-carboxamide?
The canonical SMILES for 9,9-difluoro-N-[2-[(2S,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]fluorene-3-carboxamide is O=C(NCC(=O)N1C[C@H](C(F)(F)F)C[C@H]1CO)c1ccc2c(c1)-c1ccccc1C2(F)F.
What is the InChIKey of 9,9-difluoro-N-[2-[(2S,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]fluorene-3-carboxamide?
The InChIKey is YTOWKELAJYJHPN-KGLIPLIRSA-N. The full InChI is InChI=1S/C22H19F5N2O3/c23-21(24)17-4-2-1-3-15(17)16-7-12(5-6-18(16)21)20(32)28-9-19(31)29-10-13(22(25,26)27)8-14(29)11-30/h1-7,13-14,30H,8-11H2,(H,28,32)/t13-,14+/m1/s1.
What are the key properties of 9,9-difluoro-N-[2-[(2S,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]fluorene-3-carboxamide?
9,9-difluoro-N-[2-[(2S,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]fluorene-3-carboxamide has a molecular weight of 454.40 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-difluoro-N-[2-[(2S,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]fluorene-3-carboxamide is sourced from PubChem (CID 169199420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).