N-(1,5-dioxopentan-2-yl)-4-fluoro-2-formyl-N-methyl-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]benzamide

C25H35FN4O4 — CID 178000591

IUPACN-(1,5-dioxopentan-2-yl)-4-fluoro-2-formyl-N-methyl-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]benzamide
SMILESCN1CCC(CN2CCN(c3cc(C(=O)N(C)C(C=O)CCC=O)c(C=O)cc3F)CC2)CC1
InChIInChI=1S/C25H35FN4O4/c1-27-7-5-19(6-8-27)16-29-9-11-30(12-10-29)24-15-22(20(17-32)14-23(24)26)25(34)28(2)21(18-33)4-3-13-31/h13-15,17-19,21H,3-12,16H2,1-2H3
InChIKeyDVMLDNGJOWHRKF-UHFFFAOYSA-N
MW474.58 g/mol
LogP1.72
Rot. Bonds10

About N-(1,5-dioxopentan-2-yl)-4-fluoro-2-formyl-N-methyl-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]benzamide

N-(1,5-dioxopentan-2-yl)-4-fluoro-2-formyl-N-methyl-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]benzamide (PubChem CID 178000591) has the molecular formula C25H35FN4O4 and a molecular weight of 474.58 g/mol. Its IUPAC name is N-(1,5-dioxopentan-2-yl)-4-fluoro-2-formyl-N-methyl-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-(1,5-dioxopentan-2-yl)-4-fluoro-2-formyl-N-methyl-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]benzamide
PubChem CID178000591
Molecular FormulaC25H35FN4O4
Molecular Weight474.58 g/mol
Exact Mass474.26
IUPAC NameN-(1,5-dioxopentan-2-yl)-4-fluoro-2-formyl-N-methyl-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]benzamide
SMILESCN1CCC(CN2CCN(c3cc(C(=O)N(C)C(C=O)CCC=O)c(C=O)cc3F)CC2)CC1
InChIInChI=1S/C25H35FN4O4/c1-27-7-5-19(6-8-27)16-29-9-11-30(12-10-29)24-15-22(20(17-32)14-23(24)26)25(34)28(2)21(18-33)4-3-13-31/h13-15,17-19,21H,3-12,16H2,1-2H3
InChIKeyDVMLDNGJOWHRKF-UHFFFAOYSA-N
XLogP1.72
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide
CID 177190852
2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]benzamide
CID 167282781
ethane;2-[[5-fluoro-6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-pyridinyl]amino]-N-methyl-5-oxopentanamide
CID 177356048
2-[[5-[4-[[1-(3-ethyl-4-formylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-4-fluoro-2-methylphenyl]methyl-formylamino]-N-methyl-5-oxopentanamide
CID 166981532
N-[2-(dimethylamino)-3-[4-[(1-methylpiperidin-4-yl)methyl]piperidin-1-yl]phenyl]-N-(1,5-dioxopentan-2-yl)formamide
CID 170572564
cyclobutane;4-fluoro-2-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]-5-[4-[[1-[2-[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide;formic acid
CID 171511008
4,5-difluoro-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 169257425
4-[4-[[1-[4-[1-[4-cyano-3-methoxy-N-[1-(methylamino)propan-2-yl]anilino]propan-2-ylamino]-2,5-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;formaldehyde
CID 156711893
5-fluoro-2-(methoxymethyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]benzaldehyde
CID 169257994
4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide;1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 177190851
2-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluoro-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide
CID 170953033
3-[4-[3-formyl-4-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid
CID 166831877

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dioxopentan-2-yl)-4-fluoro-2-formyl-N-methyl-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]benzamide?
The IUPAC name of N-(1,5-dioxopentan-2-yl)-4-fluoro-2-formyl-N-methyl-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]benzamide (CID 178000591) is N-(1,5-dioxopentan-2-yl)-4-fluoro-2-formyl-N-methyl-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-(1,5-dioxopentan-2-yl)-4-fluoro-2-formyl-N-methyl-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-(1,5-dioxopentan-2-yl)-4-fluoro-2-formyl-N-methyl-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]benzamide is CN1CCC(CN2CCN(c3cc(C(=O)N(C)C(C=O)CCC=O)c(C=O)cc3F)CC2)CC1.
What is the InChIKey of N-(1,5-dioxopentan-2-yl)-4-fluoro-2-formyl-N-methyl-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]benzamide?
The InChIKey is DVMLDNGJOWHRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN4O4/c1-27-7-5-19(6-8-27)16-29-9-11-30(12-10-29)24-15-22(20(17-32)14-23(24)26)25(34)28(2)21(18-33)4-3-13-31/h13-15,17-19,21H,3-12,16H2,1-2H3.
What are the key properties of N-(1,5-dioxopentan-2-yl)-4-fluoro-2-formyl-N-methyl-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]benzamide?
N-(1,5-dioxopentan-2-yl)-4-fluoro-2-formyl-N-methyl-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]benzamide has a molecular weight of 474.58 g/mol, XLogP of 1.72, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dioxopentan-2-yl)-4-fluoro-2-formyl-N-methyl-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 178000591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).