(2S)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-phenyl-1-pyrrolidin-1-ylethanone

C20H22F2N2O — CID 8688227

IUPAC(2S)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESC[C@H](N[C@H](C(=O)N1CCCC1)c1ccccc1)c1ccc(F)cc1F
InChIInChI=1S/C20H22F2N2O/c1-14(17-10-9-16(21)13-18(17)22)23-19(15-7-3-2-4-8-15)20(25)24-11-5-6-12-24/h2-4,7-10,13-14,19,23H,5-6,11-12H2,1H3/t14-,19-/m0/s1
InChIKeyTUEOYSPUSYEJIA-LIRRHRJNSA-N
MW344.41 g/mol
LogP3.98
Rot. Bonds5

About (2S)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-phenyl-1-pyrrolidin-1-ylethanone

(2S)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-phenyl-1-pyrrolidin-1-ylethanone (PubChem CID 8688227) has the molecular formula C20H22F2N2O and a molecular weight of 344.41 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-phenyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-phenyl-1-pyrrolidin-1-ylethanone
PubChem CID8688227
Molecular FormulaC20H22F2N2O
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name(2S)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESC[C@H](N[C@H](C(=O)N1CCCC1)c1ccccc1)c1ccc(F)cc1F
InChIInChI=1S/C20H22F2N2O/c1-14(17-10-9-16(21)13-18(17)22)23-19(15-7-3-2-4-8-15)20(25)24-11-5-6-12-24/h2-4,7-10,13-14,19,23H,5-6,11-12H2,1H3/t14-,19-/m0/s1
InChIKeyTUEOYSPUSYEJIA-LIRRHRJNSA-N
XLogP3.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(2-chlorophenyl)ethylamino]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 18088205
(2S)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 8599251
(2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 8636388
2-[1-(2,4-difluorophenyl)ethylamino]-1-pyrrolidin-1-ylethanone
CID 115573568
(1R)-N-[1-(2,4-difluorophenyl)ethyl]-1-phenylethanamine
CID 78956119
2-amino-1-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-2-phenylethanone
CID 119877493
2-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]-1-piperidin-1-ylpropan-1-one
CID 63068169
1-(azepan-1-yl)-2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]propan-1-one
CID 81353078
N-[1-(2,4-difluorophenyl)ethyl]-1-phenylpropan-1-amine
CID 43680852
N-[1-(2,4-difluorophenyl)ethyl]-2-hydroxy-2-phenylacetamide
CID 110879965
1-(2,4-difluorophenyl)-N-[1-(2,4-difluorophenyl)ethyl]ethanamine
CID 43680818
2-(benzhydrylamino)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide
CID 8596226

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-phenyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of (2S)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-phenyl-1-pyrrolidin-1-ylethanone (CID 8688227) is (2S)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-phenyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for (2S)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-phenyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for (2S)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-phenyl-1-pyrrolidin-1-ylethanone is C[C@H](N[C@H](C(=O)N1CCCC1)c1ccccc1)c1ccc(F)cc1F.
What is the InChIKey of (2S)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-phenyl-1-pyrrolidin-1-ylethanone?
The InChIKey is TUEOYSPUSYEJIA-LIRRHRJNSA-N. The full InChI is InChI=1S/C20H22F2N2O/c1-14(17-10-9-16(21)13-18(17)22)23-19(15-7-3-2-4-8-15)20(25)24-11-5-6-12-24/h2-4,7-10,13-14,19,23H,5-6,11-12H2,1H3/t14-,19-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-phenyl-1-pyrrolidin-1-ylethanone?
(2S)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-phenyl-1-pyrrolidin-1-ylethanone has a molecular weight of 344.41 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-phenyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 8688227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).