N-[3-(azepan-1-yl)propyl]-1-[(3-fluorophenyl)methyl]piperidine-3-carboxamide

C22H34FN3O — CID 56545217

IUPACN-[3-(azepan-1-yl)propyl]-1-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
SMILESO=C(NCCCN1CCCCCC1)C1CCCN(Cc2cccc(F)c2)C1
InChIInChI=1S/C22H34FN3O/c23-21-10-5-8-19(16-21)17-26-14-6-9-20(18-26)22(27)24-11-7-15-25-12-3-1-2-4-13-25/h5,8,10,16,20H,1-4,6-7,9,11-15,17-18H2,(H,24,27)
InChIKeyRMBCPAHBAJZFBP-UHFFFAOYSA-N
MW375.53 g/mol
LogP3.42
Rot. Bonds7

About N-[3-(azepan-1-yl)propyl]-1-[(3-fluorophenyl)methyl]piperidine-3-carboxamide

N-[3-(azepan-1-yl)propyl]-1-[(3-fluorophenyl)methyl]piperidine-3-carboxamide (PubChem CID 56545217) has the molecular formula C22H34FN3O and a molecular weight of 375.53 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-1-[(3-fluorophenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-1-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
PubChem CID56545217
Molecular FormulaC22H34FN3O
Molecular Weight375.53 g/mol
Exact Mass375.27
IUPAC NameN-[3-(azepan-1-yl)propyl]-1-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
SMILESO=C(NCCCN1CCCCCC1)C1CCCN(Cc2cccc(F)c2)C1
InChIInChI=1S/C22H34FN3O/c23-21-10-5-8-19(16-21)17-26-14-6-9-20(18-26)22(27)24-11-7-15-25-12-3-1-2-4-13-25/h5,8,10,16,20H,1-4,6-7,9,11-15,17-18H2,(H,24,27)
InChIKeyRMBCPAHBAJZFBP-UHFFFAOYSA-N
XLogP3.42
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[(3-fluorophenyl)methyl]-N-propylpiperidine-3-carboxamide
CID 95138806
1-[(3-fluorophenyl)methyl]-N-(2-piperazin-1-ylethyl)piperidine-3-carboxamide
CID 119448544
(3R)-1-[(3-fluorophenyl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 94819145
N-(2-benzamidoethyl)-1-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 42962168
(3S)-N-[2-(dimethylamino)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 94816306
(3S)-1-[(4-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 38103352
1-[(3-fluorophenyl)methyl]-N-(3-quinolin-8-yloxypropyl)piperidine-3-carboxamide
CID 56534724
N-[3-(cyclopropanecarbonylamino)phenyl]-1-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 47805198
1-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-3-methylurea
CID 86859369
1-[(3-fluorophenyl)methyl]-N-pyridin-4-ylpiperidine-3-carboxamide
CID 47803084
1-[(3-fluorophenyl)methyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 56523512
(3R)-1-[(3-fluorophenyl)methyl]-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 52819283

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-1-[(3-fluorophenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-1-[(3-fluorophenyl)methyl]piperidine-3-carboxamide (CID 56545217) is N-[3-(azepan-1-yl)propyl]-1-[(3-fluorophenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-1-[(3-fluorophenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-1-[(3-fluorophenyl)methyl]piperidine-3-carboxamide is O=C(NCCCN1CCCCCC1)C1CCCN(Cc2cccc(F)c2)C1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-1-[(3-fluorophenyl)methyl]piperidine-3-carboxamide?
The InChIKey is RMBCPAHBAJZFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN3O/c23-21-10-5-8-19(16-21)17-26-14-6-9-20(18-26)22(27)24-11-7-15-25-12-3-1-2-4-13-25/h5,8,10,16,20H,1-4,6-7,9,11-15,17-18H2,(H,24,27).
What are the key properties of N-[3-(azepan-1-yl)propyl]-1-[(3-fluorophenyl)methyl]piperidine-3-carboxamide?
N-[3-(azepan-1-yl)propyl]-1-[(3-fluorophenyl)methyl]piperidine-3-carboxamide has a molecular weight of 375.53 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-1-[(3-fluorophenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 56545217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).