oxalic acid;2,2,2-trifluoro-1-[3-methyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]ethanone

C22H25F3N2O5 — CID 87621807

IUPACoxalic acid;2,2,2-trifluoro-1-[3-methyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]ethanone
SMILESCC1CN(C(=O)C(F)(F)F)CC1CN[C@H](C)c1cccc2ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C20H23F3N2O.C2H2O4/c1-13-11-25(19(26)20(21,22)23)12-16(13)10-24-14(2)17-9-5-7-15-6-3-4-8-18(15)17;3-1(4)2(5)6/h3-9,13-14,16,24H,10-12H2,1-2H3;(H,3,4)(H,5,6)/t13?,14-,16?;/m1./s1
InChIKeyCAWXIOGHXJIOCB-RWGLBVRGSA-N
MW454.45 g/mol
LogP3.30
Rot. Bonds4

About oxalic acid;2,2,2-trifluoro-1-[3-methyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]ethanone

oxalic acid;2,2,2-trifluoro-1-[3-methyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 87621807) has the molecular formula C22H25F3N2O5 and a molecular weight of 454.45 g/mol. Its IUPAC name is oxalic acid;2,2,2-trifluoro-1-[3-methyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Nameoxalic acid;2,2,2-trifluoro-1-[3-methyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]ethanone
PubChem CID87621807
Molecular FormulaC22H25F3N2O5
Molecular Weight454.45 g/mol
Exact Mass454.17
IUPAC Nameoxalic acid;2,2,2-trifluoro-1-[3-methyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]ethanone
SMILESCC1CN(C(=O)C(F)(F)F)CC1CN[C@H](C)c1cccc2ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C20H23F3N2O.C2H2O4/c1-13-11-25(19(26)20(21,22)23)12-16(13)10-24-14(2)17-9-5-7-15-6-3-4-8-18(15)17;3-1(4)2(5)6/h3-9,13-14,16,24H,10-12H2,1-2H3;(H,3,4)(H,5,6)/t13?,14-,16?;/m1./s1
InChIKeyCAWXIOGHXJIOCB-RWGLBVRGSA-N
XLogP3.30
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-N-(naphthalen-1-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536496
N-(naphthalen-1-ylmethyl)-4-phenylbutan-2-amine;oxalic acid
CID 23724189
(2S)-2,6-diamino-N-hexyl-N-(naphthalen-1-ylmethyl)hexanamide;bis(2,2,2-trifluoroacetic acid)
CID 145948426
1-Naphthaleneethylamine, beta-(2-propenyl)-N-(2-pyrrolidinoethyl)-, bioxalate
CID 25173
1-Naphthaleneethylamine, beta-(2-butenyl)-N-(2-pyrrolidinoethyl)-, bioxalate
CID 6433543
(2S)-2,6-diamino-N-butyl-N-(naphthalen-1-ylmethyl)hexanamide;bis(2,2,2-trifluoroacetic acid)
CID 145948425
(2S)-2,6-diamino-N-(naphthalen-1-ylmethyl)-N-octylhexanamide;bis(2,2,2-trifluoroacetic acid)
CID 145948427
(2S)-2,6-diamino-N-decyl-N-(naphthalen-1-ylmethyl)hexanamide;bis(2,2,2-trifluoroacetic acid)
CID 145948428
N-[(6-fluoro-1-methylnaphthalen-2-yl)methyl]-N-[(3R)-pyrrolidin-3-yl]acetamide
CID 11529548
N-[(6-fluoro-1-methylnaphthalen-2-yl)methyl]-N-[(3S)-pyrrolidin-3-yl]acetamide
CID 11536743
6-{(3S,4S)-3-({[(1R)-1-(1-naphthyl)ethyl]amino}methyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl}-6-oxohexanoic acid
CID 15605152
(2S)-3-acetamido-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 22876071

Frequently Asked Questions

What is the IUPAC name of oxalic acid;2,2,2-trifluoro-1-[3-methyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of oxalic acid;2,2,2-trifluoro-1-[3-methyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]ethanone (CID 87621807) is oxalic acid;2,2,2-trifluoro-1-[3-methyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for oxalic acid;2,2,2-trifluoro-1-[3-methyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for oxalic acid;2,2,2-trifluoro-1-[3-methyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]ethanone is CC1CN(C(=O)C(F)(F)F)CC1CN[C@H](C)c1cccc2ccccc12.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;2,2,2-trifluoro-1-[3-methyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is CAWXIOGHXJIOCB-RWGLBVRGSA-N. The full InChI is InChI=1S/C20H23F3N2O.C2H2O4/c1-13-11-25(19(26)20(21,22)23)12-16(13)10-24-14(2)17-9-5-7-15-6-3-4-8-18(15)17;3-1(4)2(5)6/h3-9,13-14,16,24H,10-12H2,1-2H3;(H,3,4)(H,5,6)/t13?,14-,16?;/m1./s1.
What are the key properties of oxalic acid;2,2,2-trifluoro-1-[3-methyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]ethanone?
oxalic acid;2,2,2-trifluoro-1-[3-methyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 454.45 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;2,2,2-trifluoro-1-[3-methyl-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 87621807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).