N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide

C22H27FN4O3 — CID 86879952

IUPACN-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide
SMILESCc1ccc(C(=O)N2CCN(C(=O)NCC3CCN(c4ccc(F)cc4)C3)CC2)o1
InChIInChI=1S/C22H27FN4O3/c1-16-2-7-20(30-16)21(28)25-10-12-26(13-11-25)22(29)24-14-17-8-9-27(15-17)19-5-3-18(23)4-6-19/h2-7,17H,8-15H2,1H3,(H,24,29)
InChIKeyQAYXOVZHQIXCFE-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.72
Rot. Bonds4

About N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide

N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide (PubChem CID 86879952) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide
PubChem CID86879952
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC NameN-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide
SMILESCc1ccc(C(=O)N2CCN(C(=O)NCC3CCN(c4ccc(F)cc4)C3)CC2)o1
InChIInChI=1S/C22H27FN4O3/c1-16-2-7-20(30-16)21(28)25-10-12-26(13-11-25)22(29)24-14-17-8-9-27(15-17)19-5-3-18(23)4-6-19/h2-7,17H,8-15H2,1H3,(H,24,29)
InChIKeyQAYXOVZHQIXCFE-UHFFFAOYSA-N
XLogP2.72
TPSA69.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,6S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide
CID 95161107
4-(azepan-1-ylmethyl)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]piperidine-1-carboxamide
CID 52536649
1-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-1,3-dicarboxamide
CID 56819732
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]morpholine-4-carboxamide
CID 60591659
1-amino-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 119862649
N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide
CID 86879860
1-cyclopropyl-1-[(4-fluorophenyl)methyl]-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 60583589
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 110414259
N-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]azetidine-1-carboxamide
CID 75417594
4-(4-acetylphenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]piperazine-1-carboxamide
CID 55809651
3,3,3-trifluoro-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]propanamide
CID 122132458
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-4,4-dimethylpiperidine-1-carboxamide
CID 166184698

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide?
The IUPAC name of N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide (CID 86879952) is N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide?
The canonical SMILES for N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide is Cc1ccc(C(=O)N2CCN(C(=O)NCC3CCN(c4ccc(F)cc4)C3)CC2)o1.
What is the InChIKey of N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide?
The InChIKey is QAYXOVZHQIXCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-16-2-7-20(30-16)21(28)25-10-12-26(13-11-25)22(29)24-14-17-8-9-27(15-17)19-5-3-18(23)4-6-19/h2-7,17H,8-15H2,1H3,(H,24,29).
What are the key properties of N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide?
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide has a molecular weight of 414.48 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide is sourced from PubChem (CID 86879952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).