1-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide

C25H30FN3O4 — CID 132779594

IUPAC1-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)C3(Cc4ccccc4F)CCOCC3)C(C(N)=O)C2)cc1
InChIInChI=1S/C25H30FN3O4/c1-32-20-8-6-19(7-9-20)28-12-13-29(22(17-28)23(27)30)24(31)25(10-14-33-15-11-25)16-18-4-2-3-5-21(18)26/h2-9,22H,10-17H2,1H3,(H2,27,30)
InChIKeyVRUSACQCTPJROH-UHFFFAOYSA-N
MW455.53 g/mol
LogP2.38
Rot. Bonds6

About 1-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide

1-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide (PubChem CID 132779594) has the molecular formula C25H30FN3O4 and a molecular weight of 455.53 g/mol. Its IUPAC name is 1-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name1-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide
PubChem CID132779594
Molecular FormulaC25H30FN3O4
Molecular Weight455.53 g/mol
Exact Mass455.22
IUPAC Name1-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)C3(Cc4ccccc4F)CCOCC3)C(C(N)=O)C2)cc1
InChIInChI=1S/C25H30FN3O4/c1-32-20-8-6-19(7-9-20)28-12-13-29(22(17-28)23(27)30)24(31)25(10-14-33-15-11-25)16-18-4-2-3-5-21(18)26/h2-9,22H,10-17H2,1H3,(H2,27,30)
InChIKeyVRUSACQCTPJROH-UHFFFAOYSA-N
XLogP2.38
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-methylpiperidine-4-carboxamide
CID 110090804
1-[[1-(4-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide
CID 110152315
[4-[(2-fluorophenyl)methyl]oxan-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 155986729
[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]methanone
CID 110148840
4-(4-methoxyphenyl)-N,N-dimethyl-1-[2-(morpholin-4-ylmethyl)benzoyl]piperazine-2-carboxamide
CID 132779834
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7671477
[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]oxan-4-yl]methanone
CID 129454505
3-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110298802
[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(3S)-3-(pyridin-2-ylmethyl)piperidin-1-yl]methanone
CID 124986057
(2S)-4-acetyl-1-[2-(2-fluorophenyl)acetyl]piperazine-2-carboxamide
CID 95811272
(2R)-4-(4-methoxyphenyl)-1-(6-methylpyrimidin-4-yl)piperazine-2-carboxamide
CID 95843290
(2R)-1-acetyl-4-[(2-fluorophenyl)methyl]piperazine-2-carboxamide
CID 124972311

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide?
The IUPAC name of 1-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide (CID 132779594) is 1-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide.
What is the SMILES notation for 1-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide?
The canonical SMILES for 1-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide is COc1ccc(N2CCN(C(=O)C3(Cc4ccccc4F)CCOCC3)C(C(N)=O)C2)cc1.
What is the InChIKey of 1-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide?
The InChIKey is VRUSACQCTPJROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O4/c1-32-20-8-6-19(7-9-20)28-12-13-29(22(17-28)23(27)30)24(31)25(10-14-33-15-11-25)16-18-4-2-3-5-21(18)26/h2-9,22H,10-17H2,1H3,(H2,27,30).
What are the key properties of 1-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide?
1-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide has a molecular weight of 455.53 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide is sourced from PubChem (CID 132779594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).