4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide

C26H37FN4O4 — CID 177190852

IUPAC4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide
SMILESCC(CCC(=O)NC=O)N(C)C(=O)c1cc(F)c(N2CCN(CC3CCCCC3)CC2)cc1C=O
InChIInChI=1S/C26H37FN4O4/c1-19(8-9-25(34)28-18-33)29(2)26(35)22-15-23(27)24(14-21(22)17-32)31-12-10-30(11-13-31)16-20-6-4-3-5-7-20/h14-15,17-20H,3-13,16H2,1-2H3,(H,28,33,34)
InChIKeyIKBGNTBZIKNBFD-UHFFFAOYSA-N
MW488.60 g/mol
LogP2.85
Rot. Bonds10

About 4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide

4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide (PubChem CID 177190852) has the molecular formula C26H37FN4O4 and a molecular weight of 488.60 g/mol. Its IUPAC name is 4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide
PubChem CID177190852
Molecular FormulaC26H37FN4O4
Molecular Weight488.60 g/mol
Exact Mass488.28
IUPAC Name4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide
SMILESCC(CCC(=O)NC=O)N(C)C(=O)c1cc(F)c(N2CCN(CC3CCCCC3)CC2)cc1C=O
InChIInChI=1S/C26H37FN4O4/c1-19(8-9-25(34)28-18-33)29(2)26(35)22-15-23(27)24(14-21(22)17-32)31-12-10-30(11-13-31)16-20-6-4-3-5-7-20/h14-15,17-20H,3-13,16H2,1-2H3,(H,28,33,34)
InChIKeyIKBGNTBZIKNBFD-UHFFFAOYSA-N
XLogP2.85
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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;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
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
5-[4-[[4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperazin-1-yl]methyl]piperidin-1-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide
CID 169258052
5-[6-[[4-[4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide
CID 162438551
2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]benzamide
CID 167282781
5-[3-[[3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]methyl]pyrrolidin-1-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide
CID 167480260
(2Z,4E)-5-[4-[[4-[5-acetyl-2-fluoro-4-(2-methylbutanoyl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2,5-diamino-N-cyclohexylpenta-2,4-dienamide
CID 166846271
N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methyl-5-[4-[2-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperazin-1-yl]ethyl]piperidin-1-yl]benzamide;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 167480009
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
4-(dimethylamino)-N-formylpentanamide;4-piperazin-1-ylphthalaldehyde
CID 163267553
N-(1-formamido-1-oxopentan-2-yl)-2-formyl-N-methyl-4-[4-(5-methyloctyl)piperazin-1-yl]benzamide
CID 156819845
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide?
The IUPAC name of 4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide (CID 177190852) is 4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide.
What is the SMILES notation for 4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide?
The canonical SMILES for 4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide is CC(CCC(=O)NC=O)N(C)C(=O)c1cc(F)c(N2CCN(CC3CCCCC3)CC2)cc1C=O.
What is the InChIKey of 4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide?
The InChIKey is IKBGNTBZIKNBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN4O4/c1-19(8-9-25(34)28-18-33)29(2)26(35)22-15-23(27)24(14-21(22)17-32)31-12-10-30(11-13-31)16-20-6-4-3-5-7-20/h14-15,17-20H,3-13,16H2,1-2H3,(H,28,33,34).
What are the key properties of 4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide?
4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide has a molecular weight of 488.60 g/mol, XLogP of 2.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide is sourced from PubChem (CID 177190852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).