4-(2-fluorobenzoyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide

C24H29FN4O3 — CID 86876609

IUPAC4-(2-fluorobenzoyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide
SMILESCOc1ccccc1N1CCC(CNC(=O)N2CCN(C(=O)c3ccccc3F)CC2)C1
InChIInChI=1S/C24H29FN4O3/c1-32-22-9-5-4-8-21(22)29-11-10-18(17-29)16-26-24(31)28-14-12-27(13-15-28)23(30)19-6-2-3-7-20(19)25/h2-9,18H,10-17H2,1H3,(H,26,31)
InChIKeyCEEKMYOBOSJNID-UHFFFAOYSA-N
MW440.52 g/mol
LogP2.83
Rot. Bonds5

About 4-(2-fluorobenzoyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide

4-(2-fluorobenzoyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide (PubChem CID 86876609) has the molecular formula C24H29FN4O3 and a molecular weight of 440.52 g/mol. Its IUPAC name is 4-(2-fluorobenzoyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-fluorobenzoyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide
PubChem CID86876609
Molecular FormulaC24H29FN4O3
Molecular Weight440.52 g/mol
Exact Mass440.22
IUPAC Name4-(2-fluorobenzoyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide
SMILESCOc1ccccc1N1CCC(CNC(=O)N2CCN(C(=O)c3ccccc3F)CC2)C1
InChIInChI=1S/C24H29FN4O3/c1-32-22-9-5-4-8-21(22)29-11-10-18(17-29)16-26-24(31)28-14-12-27(13-15-28)23(30)19-6-2-3-7-20(19)25/h2-9,18H,10-17H2,1H3,(H,26,31)
InChIKeyCEEKMYOBOSJNID-UHFFFAOYSA-N
XLogP2.83
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 60613992
7-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]heptanamide
CID 119870913
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-(methylamino)butanamide
CID 119870925
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 167788451
2-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 119870921
4-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]pentanamide;dihydrochloride
CID 120565194
2,5-dimethoxy-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 47091619
1-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122014966
1-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 95141065
cis-(1R,3S)-3-amino-N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]cyclopentane-1-carboxamide
CID 125135335
2-hydroxy-4-methoxy-N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 97000051
(1S,2R,4S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98731066

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorobenzoyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2-fluorobenzoyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide (CID 86876609) is 4-(2-fluorobenzoyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-fluorobenzoyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2-fluorobenzoyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide is COc1ccccc1N1CCC(CNC(=O)N2CCN(C(=O)c3ccccc3F)CC2)C1.
What is the InChIKey of 4-(2-fluorobenzoyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide?
The InChIKey is CEEKMYOBOSJNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3/c1-32-22-9-5-4-8-21(22)29-11-10-18(17-29)16-26-24(31)28-14-12-27(13-15-28)23(30)19-6-2-3-7-20(19)25/h2-9,18H,10-17H2,1H3,(H,26,31).
What are the key properties of 4-(2-fluorobenzoyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide?
4-(2-fluorobenzoyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide has a molecular weight of 440.52 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorobenzoyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 86876609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).