1-[2-(2-fluorophenyl)acetyl]-4-hydroxy-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]pyrrolidine-2-carboxamide

C25H29FN2O5 — CID 154849931

IUPAC1-[2-(2-fluorophenyl)acetyl]-4-hydroxy-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(CNC(=O)C2CC(O)CN2C(=O)Cc2ccccc2F)c(OC2CCOC2)c1
InChIInChI=1S/C25H29FN2O5/c1-16-6-7-18(23(10-16)33-20-8-9-32-15-20)13-27-25(31)22-12-19(29)14-28(22)24(30)11-17-4-2-3-5-21(17)26/h2-7,10,19-20,22,29H,8-9,11-15H2,1H3,(H,27,31)
InChIKeyJLRRRBSWSWKQQE-UHFFFAOYSA-N
MW456.51 g/mol
LogP2.12
Rot. Bonds7

About 1-[2-(2-fluorophenyl)acetyl]-4-hydroxy-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]pyrrolidine-2-carboxamide

1-[2-(2-fluorophenyl)acetyl]-4-hydroxy-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 154849931) has the molecular formula C25H29FN2O5 and a molecular weight of 456.51 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)acetyl]-4-hydroxy-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)acetyl]-4-hydroxy-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID154849931
Molecular FormulaC25H29FN2O5
Molecular Weight456.51 g/mol
Exact Mass456.21
IUPAC Name1-[2-(2-fluorophenyl)acetyl]-4-hydroxy-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(CNC(=O)C2CC(O)CN2C(=O)Cc2ccccc2F)c(OC2CCOC2)c1
InChIInChI=1S/C25H29FN2O5/c1-16-6-7-18(23(10-16)33-20-8-9-32-15-20)13-27-25(31)22-12-19(29)14-28(22)24(30)11-17-4-2-3-5-21(17)26/h2-7,10,19-20,22,29H,8-9,11-15H2,1H3,(H,27,31)
InChIKeyJLRRRBSWSWKQQE-UHFFFAOYSA-N
XLogP2.12
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1R,3S)-3-amino-N-[[4-methyl-2-[(3R)-oxolan-3-yl]oxyphenyl]methyl]cyclopentane-1-carboxamide
CID 124697586
2-amino-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]-2-phenylacetamide;hydrochloride
CID 119340201
N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]prop-2-enamide
CID 166406216
cis-(1R,2S)-2-amino-N-[[4-methyl-2-[(3R)-oxolan-3-yl]oxyphenyl]methyl]cyclopentane-1-carboxamide
CID 124697565
trans-(1R,2R)-2-amino-N-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]cyclopentane-1-carboxamide
CID 125146337
1-[2-(2-fluorophenyl)acetyl]-4-hydroxy-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 154849911
2-amino-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]pentanamide;hydrochloride
CID 119340205
2-(methylamino)-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]acetamide;hydrochloride
CID 119812658
2-amino-3-methoxy-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]propanamide
CID 120992488
3-[2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylamino]-2-oxoethyl]benzoic acid
CID 120551363
(2S)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-[2-(oxolan-3-yloxy)acetyl]pyrrolidine-2-carboxamide
CID 146358146
N-[[3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxamide
CID 154849949

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)acetyl]-4-hydroxy-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(2-fluorophenyl)acetyl]-4-hydroxy-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]pyrrolidine-2-carboxamide (CID 154849931) is 1-[2-(2-fluorophenyl)acetyl]-4-hydroxy-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(2-fluorophenyl)acetyl]-4-hydroxy-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(2-fluorophenyl)acetyl]-4-hydroxy-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ccc(CNC(=O)C2CC(O)CN2C(=O)Cc2ccccc2F)c(OC2CCOC2)c1.
What is the InChIKey of 1-[2-(2-fluorophenyl)acetyl]-4-hydroxy-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is JLRRRBSWSWKQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O5/c1-16-6-7-18(23(10-16)33-20-8-9-32-15-20)13-27-25(31)22-12-19(29)14-28(22)24(30)11-17-4-2-3-5-21(17)26/h2-7,10,19-20,22,29H,8-9,11-15H2,1H3,(H,27,31).
What are the key properties of 1-[2-(2-fluorophenyl)acetyl]-4-hydroxy-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]pyrrolidine-2-carboxamide?
1-[2-(2-fluorophenyl)acetyl]-4-hydroxy-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 456.51 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)acetyl]-4-hydroxy-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 154849931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).