1-[3-chloro-5-[4-(1-imino-3-methyliminopropan-2-yl)phenyl]-4-pyridinyl]-4-fluoropiperidine-4-carboxamide

C21H23ClFN5O — CID 123697201

IUPAC1-[3-chloro-5-[4-(1-imino-3-methyliminopropan-2-yl)phenyl]-4-pyridinyl]-4-fluoropiperidine-4-carboxamide
SMILES[H]/N=C/C(/C=N/C)c1ccc(-c2cncc(Cl)c2N2CCC(F)(C(N)=O)CC2)cc1
InChIInChI=1S/C21H23ClFN5O/c1-26-11-16(10-24)14-2-4-15(5-3-14)17-12-27-13-18(22)19(17)28-8-6-21(23,7-9-28)20(25)29/h2-5,10-13,16,24H,6-9H2,1H3,(H2,25,29)/b24-10+,26-11+
InChIKeyFTRHOSBYYMRHAO-KNFBYZCCSA-N
MW415.90 g/mol
LogP3.63
Rot. Bonds6

About 1-[3-chloro-5-[4-(1-imino-3-methyliminopropan-2-yl)phenyl]-4-pyridinyl]-4-fluoropiperidine-4-carboxamide

1-[3-chloro-5-[4-(1-imino-3-methyliminopropan-2-yl)phenyl]-4-pyridinyl]-4-fluoropiperidine-4-carboxamide (PubChem CID 123697201) has the molecular formula C21H23ClFN5O and a molecular weight of 415.90 g/mol. Its IUPAC name is 1-[3-chloro-5-[4-(1-imino-3-methyliminopropan-2-yl)phenyl]-4-pyridinyl]-4-fluoropiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-chloro-5-[4-(1-imino-3-methyliminopropan-2-yl)phenyl]-4-pyridinyl]-4-fluoropiperidine-4-carboxamide
PubChem CID123697201
Molecular FormulaC21H23ClFN5O
Molecular Weight415.90 g/mol
Exact Mass415.16
IUPAC Name1-[3-chloro-5-[4-(1-imino-3-methyliminopropan-2-yl)phenyl]-4-pyridinyl]-4-fluoropiperidine-4-carboxamide
SMILES[H]/N=C/C(/C=N/C)c1ccc(-c2cncc(Cl)c2N2CCC(F)(C(N)=O)CC2)cc1
InChIInChI=1S/C21H23ClFN5O/c1-26-11-16(10-24)14-2-4-15(5-3-14)17-12-27-13-18(22)19(17)28-8-6-21(23,7-9-28)20(25)29/h2-5,10-13,16,24H,6-9H2,1H3,(H2,25,29)/b24-10+,26-11+
InChIKeyFTRHOSBYYMRHAO-KNFBYZCCSA-N
XLogP3.63
TPSA95.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-Chloro-5-phenylpyridin-4-yl)piperidine-4-carboxamide
CID 45275459
1-(3-Chloro-5-(4-fluorophenyl)pyridin-4-yl)piperidine-4-carboxamide
CID 45275571
1-(5-Chloro-3,4'-bipyridin-4-yl)piperidine-4-carboxamide
CID 45275779
1-[3-Chloro-5-[4-(dimethylamino)phenyl]-4-pyridinyl]piperidine-4-carboxamide
CID 45275784
N-[1-(4-chlorophenyl)-1-pyridin-4-ylethyl]-3-(4-phenylpiperidin-1-yl)propanamide
CID 57401146
8-(3-Chloro-5-(4-(4-methylpiperazin-1-yl)phenyl)pyridin-4-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 91928418
1-[3-Chloro-5-(3-morpholin-4-ylphenyl)-4-pyridinyl]piperidine-4-carboxamide
CID 118730659
1-[3-Chloro-5-(4-morpholin-4-ylphenyl)-4-pyridinyl]piperidine-4-carboxamide
CID 118730660
1-[3-Chloro-5-(4-morpholin-4-ylphenyl)-4-pyridinyl]-4-methylpiperidine-4-carboxamide
CID 118730662
8-[3-Chloro-5-(4-piperidin-1-ylphenyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 118730673
8-[3-Chloro-5-(4-pyridin-4-ylphenyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 118730676
2-(4-chlorophenyl)-3-methyl-N-pyridin-4-ylbutanamide
CID 24685247

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[4-(1-imino-3-methyliminopropan-2-yl)phenyl]-4-pyridinyl]-4-fluoropiperidine-4-carboxamide?
The IUPAC name of 1-[3-chloro-5-[4-(1-imino-3-methyliminopropan-2-yl)phenyl]-4-pyridinyl]-4-fluoropiperidine-4-carboxamide (CID 123697201) is 1-[3-chloro-5-[4-(1-imino-3-methyliminopropan-2-yl)phenyl]-4-pyridinyl]-4-fluoropiperidine-4-carboxamide.
What is the SMILES notation for 1-[3-chloro-5-[4-(1-imino-3-methyliminopropan-2-yl)phenyl]-4-pyridinyl]-4-fluoropiperidine-4-carboxamide?
The canonical SMILES for 1-[3-chloro-5-[4-(1-imino-3-methyliminopropan-2-yl)phenyl]-4-pyridinyl]-4-fluoropiperidine-4-carboxamide is [H]/N=C/C(/C=N/C)c1ccc(-c2cncc(Cl)c2N2CCC(F)(C(N)=O)CC2)cc1.
What is the InChIKey of 1-[3-chloro-5-[4-(1-imino-3-methyliminopropan-2-yl)phenyl]-4-pyridinyl]-4-fluoropiperidine-4-carboxamide?
The InChIKey is FTRHOSBYYMRHAO-KNFBYZCCSA-N. The full InChI is InChI=1S/C21H23ClFN5O/c1-26-11-16(10-24)14-2-4-15(5-3-14)17-12-27-13-18(22)19(17)28-8-6-21(23,7-9-28)20(25)29/h2-5,10-13,16,24H,6-9H2,1H3,(H2,25,29)/b24-10+,26-11+.
What are the key properties of 1-[3-chloro-5-[4-(1-imino-3-methyliminopropan-2-yl)phenyl]-4-pyridinyl]-4-fluoropiperidine-4-carboxamide?
1-[3-chloro-5-[4-(1-imino-3-methyliminopropan-2-yl)phenyl]-4-pyridinyl]-4-fluoropiperidine-4-carboxamide has a molecular weight of 415.90 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[4-(1-imino-3-methyliminopropan-2-yl)phenyl]-4-pyridinyl]-4-fluoropiperidine-4-carboxamide is sourced from PubChem (CID 123697201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).