4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide

C23H25FN4O4 — CID 30508776

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
SMILESO=C(N[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H25FN4O4/c24-17-2-4-19(5-3-17)28-14-18(12-22(28)29)25-23(30)27-9-7-26(8-10-27)13-16-1-6-20-21(11-16)32-15-31-20/h1-6,11,18H,7-10,12-15H2,(H,25,30)/t18-/m1/s1
InChIKeyDNSIHMRXGVLGJV-GOSISDBHSA-N
MW440.48 g/mol
LogP2.19
Rot. Bonds4

About 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide

4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide (PubChem CID 30508776) has the molecular formula C23H25FN4O4 and a molecular weight of 440.48 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
PubChem CID30508776
Molecular FormulaC23H25FN4O4
Molecular Weight440.48 g/mol
Exact Mass440.19
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
SMILESO=C(N[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H25FN4O4/c24-17-2-4-19(5-3-17)28-14-18(12-22(28)29)25-23(30)27-9-7-26(8-10-27)13-16-1-6-20-21(11-16)32-15-31-20/h1-6,11,18H,7-10,12-15H2,(H,25,30)/t18-/m1/s1
InChIKeyDNSIHMRXGVLGJV-GOSISDBHSA-N
XLogP2.19
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 30508729
4-benzyl-N-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 7547868
4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]piperazin-4-ium-1-carboxamide
CID 7209100
N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-ethylpiperazine-1-carboxamide
CID 7215985
N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]azepane-1-carboxamide
CID 18564413
4-benzyl-N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 7546934
N-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-4-hydroxypiperidine-1-carboxamide
CID 7215665
ethyl 4-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate
CID 7547862
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
CID 17081613
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-hydroxypiperidine-1-carboxamide
CID 16810037
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(4-fluorophenyl)methylsulfanyl]ethanone
CID 17460963
N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 16812474

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide (CID 30508776) is 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide is O=C(N[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide?
The InChIKey is DNSIHMRXGVLGJV-GOSISDBHSA-N. The full InChI is InChI=1S/C23H25FN4O4/c24-17-2-4-19(5-3-17)28-14-18(12-22(28)29)25-23(30)27-9-7-26(8-10-27)13-16-1-6-20-21(11-16)32-15-31-20/h1-6,11,18H,7-10,12-15H2,(H,25,30)/t18-/m1/s1.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide?
4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide has a molecular weight of 440.48 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide is sourced from PubChem (CID 30508776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).