2-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetic acid

C22H29ClFN3O4 — CID 145242951

IUPAC2-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)C2CN(C3CCOCC3)C[C@H]2c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C22H29ClFN3O4/c23-15-1-2-17(20(24)11-15)18-12-27(16-3-9-31-10-4-16)13-19(18)22(30)26-7-5-25(6-8-26)14-21(28)29/h1-2,11,16,18-19H,3-10,12-14H2,(H,28,29)/t18-,19?/m0/s1
InChIKeyLCSQSTJEZBDVNA-OYKVQYDMSA-N
MW453.94 g/mol
LogP1.90
Rot. Bonds5

About 2-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetic acid

2-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetic acid (PubChem CID 145242951) has the molecular formula C22H29ClFN3O4 and a molecular weight of 453.94 g/mol. Its IUPAC name is 2-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetic acid
PubChem CID145242951
Molecular FormulaC22H29ClFN3O4
Molecular Weight453.94 g/mol
Exact Mass453.18
IUPAC Name2-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)C2CN(C3CCOCC3)C[C@H]2c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C22H29ClFN3O4/c23-15-1-2-17(20(24)11-15)18-12-27(16-3-9-31-10-4-16)13-19(18)22(30)26-7-5-25(6-8-26)14-21(28)29/h1-2,11,16,18-19H,3-10,12-14H2,(H,28,29)/t18-,19?/m0/s1
InChIKeyLCSQSTJEZBDVNA-OYKVQYDMSA-N
XLogP1.90
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.94
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide
CID 138665749
[(4R)-4-(4-ethyl-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 145242825
[(3R,5S)-4-(4-chlorophenyl)-3,5-dimethylpiperazin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]methanone
CID 171770705
(2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-difluoro-4-methylphenyl)-2-methylpropanoic acid
CID 138659786
(2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 138659921
N-[1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3R)-oxolan-3-yl]pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide
CID 138628353
N-[(2S)-1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3R)-oxolan-3-yl]pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide
CID 138628350
tert-butyl (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylcyclopenta-1,3-dien-1-yl)propanoate
CID 138660339
(4S)-4-benzyl-3-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 171770616
2-[(1S)-5-chloro-1'-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]-2-methylpropanenitrile
CID 46919520
N-[(2S)-1-[(3S)-4-[4-(4-bromo-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide;hydrochloride
CID 158134230
(2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4,6-dimethylphenyl)propanoic acid;methane
CID 159168274

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetic acid (CID 145242951) is 2-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(C(=O)C2CN(C3CCOCC3)C[C@H]2c2ccc(Cl)cc2F)CC1.
What is the InChIKey of 2-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetic acid?
The InChIKey is LCSQSTJEZBDVNA-OYKVQYDMSA-N. The full InChI is InChI=1S/C22H29ClFN3O4/c23-15-1-2-17(20(24)11-15)18-12-27(16-3-9-31-10-4-16)13-19(18)22(30)26-7-5-25(6-8-26)14-21(28)29/h1-2,11,16,18-19H,3-10,12-14H2,(H,28,29)/t18-,19?/m0/s1.
What are the key properties of 2-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetic acid?
2-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetic acid has a molecular weight of 453.94 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 145242951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).