3-N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-6-iminopiperidine-1,3-dicarboxamide

C21H28ClFN4O2 — CID 170578765

IUPAC3-N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-6-iminopiperidine-1,3-dicarboxamide
SMILES[H]/N=C1\CCC(C(=O)NC(c2c(F)ccc(C)c2Cl)C2(C)CCCC2)CN1C(N)=O
InChIInChI=1S/C21H28ClFN4O2/c1-12-5-7-14(23)16(17(12)22)18(21(2)9-3-4-10-21)26-19(28)13-6-8-15(24)27(11-13)20(25)29/h5,7,13,18,24H,3-4,6,8-11H2,1-2H3,(H2,25,29)(H,26,28)/b24-15+
InChIKeyDDFGAFDXXUGWAS-BUVRLJJBSA-N
MW422.93 g/mol
LogP4.29
Rot. Bonds4

About 3-N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-6-iminopiperidine-1,3-dicarboxamide

3-N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-6-iminopiperidine-1,3-dicarboxamide (PubChem CID 170578765) has the molecular formula C21H28ClFN4O2 and a molecular weight of 422.93 g/mol. Its IUPAC name is 3-N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-6-iminopiperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-6-iminopiperidine-1,3-dicarboxamide
PubChem CID170578765
Molecular FormulaC21H28ClFN4O2
Molecular Weight422.93 g/mol
Exact Mass422.19
IUPAC Name3-N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-6-iminopiperidine-1,3-dicarboxamide
SMILES[H]/N=C1\CCC(C(=O)NC(c2c(F)ccc(C)c2Cl)C2(C)CCCC2)CN1C(N)=O
InChIInChI=1S/C21H28ClFN4O2/c1-12-5-7-14(23)16(17(12)22)18(21(2)9-3-4-10-21)26-19(28)13-6-8-15(24)27(11-13)20(25)29/h5,7,13,18,24H,3-4,6,8-11H2,1-2H3,(H2,25,29)(H,26,28)/b24-15+
InChIKeyDDFGAFDXXUGWAS-BUVRLJJBSA-N
XLogP4.29
TPSA99.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)sulfanyl]azetidine-3-carboxamide
CID 170579731
N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-6-thiaspiro[2.5]octane-2-carboxamide
CID 170581270
(3R)-1-buta-1,3-dien-2-ylsulfanyl-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide
CID 170580201
trans-(1R,3R)-3-amino-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide
CID 170330440
N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 170579105
N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentanecarboxamide;4-methylpentanamide
CID 170581301
[(1R,2R)-1-tert-butyl-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]-2-hydroxycyclopentyl] carbamate
CID 177248784
3-acetamido-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide
CID 170330453
N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonane-8-carboxamide
CID 170330311
(5R)-1-benzyl-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2,8-dioxo-1,3-diazocane-5-carboxamide
CID 170580766
N-[(1R,3R)-3-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]cyclopentyl]oxetane-3-carboxamide
CID 170580644
1-[(5-cyclobutyl-1H-pyrazol-4-yl)sulfanyl]-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide
CID 170578483

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-6-iminopiperidine-1,3-dicarboxamide?
The IUPAC name of 3-N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-6-iminopiperidine-1,3-dicarboxamide (CID 170578765) is 3-N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-6-iminopiperidine-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-6-iminopiperidine-1,3-dicarboxamide?
The canonical SMILES for 3-N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-6-iminopiperidine-1,3-dicarboxamide is [H]/N=C1\CCC(C(=O)NC(c2c(F)ccc(C)c2Cl)C2(C)CCCC2)CN1C(N)=O.
What is the InChIKey of 3-N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-6-iminopiperidine-1,3-dicarboxamide?
The InChIKey is DDFGAFDXXUGWAS-BUVRLJJBSA-N. The full InChI is InChI=1S/C21H28ClFN4O2/c1-12-5-7-14(23)16(17(12)22)18(21(2)9-3-4-10-21)26-19(28)13-6-8-15(24)27(11-13)20(25)29/h5,7,13,18,24H,3-4,6,8-11H2,1-2H3,(H2,25,29)(H,26,28)/b24-15+.
What are the key properties of 3-N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-6-iminopiperidine-1,3-dicarboxamide?
3-N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-6-iminopiperidine-1,3-dicarboxamide has a molecular weight of 422.93 g/mol, XLogP of 4.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-6-iminopiperidine-1,3-dicarboxamide is sourced from PubChem (CID 170578765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).