1-(4-fluorobenzoyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide

C25H30FN3O2 — CID 9467311

IUPAC1-(4-fluorobenzoyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccccc1CN1CCCC1)C1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H30FN3O2/c26-23-9-7-20(8-10-23)25(31)29-15-11-19(12-16-29)24(30)27-17-21-5-1-2-6-22(21)18-28-13-3-4-14-28/h1-2,5-10,19H,3-4,11-18H2,(H,27,30)
InChIKeyLAQBRRWLGRRHLP-UHFFFAOYSA-N
MW423.53 g/mol
LogP3.59
Rot. Bonds6

About 1-(4-fluorobenzoyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide

1-(4-fluorobenzoyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 9467311) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is 1-(4-fluorobenzoyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorobenzoyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID9467311
Molecular FormulaC25H30FN3O2
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Name1-(4-fluorobenzoyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccccc1CN1CCCC1)C1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H30FN3O2/c26-23-9-7-20(8-10-23)25(31)29-15-11-19(12-16-29)24(30)27-17-21-5-1-2-6-22(21)18-28-13-3-4-14-28/h1-2,5-10,19H,3-4,11-18H2,(H,27,30)
InChIKeyLAQBRRWLGRRHLP-UHFFFAOYSA-N
XLogP3.59
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 13122
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CID 9799284
AR-M1000390
CID 9841259
1,2,3,4,6,10B-Hexahydro-10B-phenylpyrimido(2,1-A)isoindol-6-one
CID 455111
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CID 40598
Itareparib
CID 73774960
(S)-N-(cyclobutylmethyl)-N-(pyrrolidin-3-yl)-2-(trifluoromethyl)benzamide
CID 44517677
N,N-diethyl-4-((3-fluorophenyl)(piperidin-4-ylidene)methyl)benzamide
CID 10570940
ChiRYun
CID 389617
Pyrrolidine, 1-(o-benzoylbenzoyl)-
CID 208220
Nms-P118
CID 49843531
N-{[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl}benzamide
CID 5494422

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorobenzoyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-fluorobenzoyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide (CID 9467311) is 1-(4-fluorobenzoyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-fluorobenzoyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-fluorobenzoyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide is O=C(NCc1ccccc1CN1CCCC1)C1CCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-(4-fluorobenzoyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is LAQBRRWLGRRHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O2/c26-23-9-7-20(8-10-23)25(31)29-15-11-19(12-16-29)24(30)27-17-21-5-1-2-6-22(21)18-28-13-3-4-14-28/h1-2,5-10,19H,3-4,11-18H2,(H,27,30).
What are the key properties of 1-(4-fluorobenzoyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide?
1-(4-fluorobenzoyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 423.53 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorobenzoyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 9467311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).