4-(azepan-1-ylmethyl)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]piperidine-1-carboxamide

C24H37FN4O — CID 52536649

IUPAC4-(azepan-1-ylmethyl)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]piperidine-1-carboxamide
SMILESO=C(NC[C@@H]1CCN(c2ccc(F)cc2)C1)N1CCC(CN2CCCCCC2)CC1
InChIInChI=1S/C24H37FN4O/c25-22-5-7-23(8-6-22)29-16-11-21(19-29)17-26-24(30)28-14-9-20(10-15-28)18-27-12-3-1-2-4-13-27/h5-8,20-21H,1-4,9-19H2,(H,26,30)/t21-/m0/s1
InChIKeyFEGLDIQAXYUPRV-NRFANRHFSA-N
MW416.59 g/mol
LogP3.95
Rot. Bonds5

About 4-(azepan-1-ylmethyl)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]piperidine-1-carboxamide

4-(azepan-1-ylmethyl)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]piperidine-1-carboxamide (PubChem CID 52536649) has the molecular formula C24H37FN4O and a molecular weight of 416.59 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]piperidine-1-carboxamide
PubChem CID52536649
Molecular FormulaC24H37FN4O
Molecular Weight416.59 g/mol
Exact Mass416.30
IUPAC Name4-(azepan-1-ylmethyl)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]piperidine-1-carboxamide
SMILESO=C(NC[C@@H]1CCN(c2ccc(F)cc2)C1)N1CCC(CN2CCCCCC2)CC1
InChIInChI=1S/C24H37FN4O/c25-22-5-7-23(8-6-22)29-16-11-21(19-29)17-26-24(30)28-14-9-20(10-15-28)18-27-12-3-1-2-4-13-27/h5-8,20-21H,1-4,9-19H2,(H,26,30)/t21-/m0/s1
InChIKeyFEGLDIQAXYUPRV-NRFANRHFSA-N
XLogP3.95
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-1,3-dicarboxamide
CID 56819732
1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 52535068
1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 51125795
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 110414259
(2R,6S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide
CID 95161107
1-cycloheptyl-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 71886089
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide
CID 86879952
1-amino-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 119862649
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 167833168
3-amino-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 119862617
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]morpholine-4-carboxamide
CID 60591659
N-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]azetidine-1-carboxamide
CID 75417594

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]piperidine-1-carboxamide?
The IUPAC name of 4-(azepan-1-ylmethyl)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]piperidine-1-carboxamide (CID 52536649) is 4-(azepan-1-ylmethyl)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(azepan-1-ylmethyl)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]piperidine-1-carboxamide is O=C(NC[C@@H]1CCN(c2ccc(F)cc2)C1)N1CCC(CN2CCCCCC2)CC1.
What is the InChIKey of 4-(azepan-1-ylmethyl)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]piperidine-1-carboxamide?
The InChIKey is FEGLDIQAXYUPRV-NRFANRHFSA-N. The full InChI is InChI=1S/C24H37FN4O/c25-22-5-7-23(8-6-22)29-16-11-21(19-29)17-26-24(30)28-14-9-20(10-15-28)18-27-12-3-1-2-4-13-27/h5-8,20-21H,1-4,9-19H2,(H,26,30)/t21-/m0/s1.
What are the key properties of 4-(azepan-1-ylmethyl)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]piperidine-1-carboxamide?
4-(azepan-1-ylmethyl)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]piperidine-1-carboxamide has a molecular weight of 416.59 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 52536649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).