2-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluoro-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide

C26H40FN5O3 — CID 170953033

IUPAC2-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluoro-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N(C)c1ccc(N2CCN(CC3CCCCC3)CC2)c(F)c1N(C)C=O
InChIInChI=1S/C26H40FN5O3/c1-28-26(35)23(10-7-17-33)30(3)22-12-11-21(24(27)25(22)29(2)19-34)32-15-13-31(14-16-32)18-20-8-5-4-6-9-20/h11-12,17,19-20,23H,4-10,13-16,18H2,1-3H3,(H,28,35)
InChIKeyIZZAKDGMGIBODB-UHFFFAOYSA-N
MW489.64 g/mol
LogP2.65
Rot. Bonds11

About 2-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluoro-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide

2-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluoro-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide (PubChem CID 170953033) has the molecular formula C26H40FN5O3 and a molecular weight of 489.64 g/mol. Its IUPAC name is 2-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluoro-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluoro-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide
PubChem CID170953033
Molecular FormulaC26H40FN5O3
Molecular Weight489.64 g/mol
Exact Mass489.31
IUPAC Name2-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluoro-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N(C)c1ccc(N2CCN(CC3CCCCC3)CC2)c(F)c1N(C)C=O
InChIInChI=1S/C26H40FN5O3/c1-28-26(35)23(10-7-17-33)30(3)22-12-11-21(24(27)25(22)29(2)19-34)32-15-13-31(14-16-32)18-20-8-5-4-6-9-20/h11-12,17,19-20,23H,4-10,13-16,18H2,1-3H3,(H,28,35)
InChIKeyIZZAKDGMGIBODB-UHFFFAOYSA-N
XLogP2.65
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 52.65
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

2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]benzamide
CID 167282781
2-[2-[formyl(methyl)amino]-3-[1-[(1-formylpiperidin-4-yl)methyl]triazol-4-yl]-N-methylanilino]-N-methyl-5-oxopentanamide
CID 170572760
[5-[4-[[4-[2-(cyclohexylamino)-2-oxoethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]phenyl] formate
CID 172590323
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
2-[formyl-[[2-methyl-4-[4-[[1-(2-prop-2-ynoxyethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]-N-methyl-5-oxopentanamide
CID 177054542
2-[4-[2-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]-N-methylanilino]piperidin-1-yl]acetic acid
CID 167471026
tert-butyl 4-[[1-[7-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 165137618
ethane;2-[[5-fluoro-6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-pyridinyl]amino]-N-methyl-5-oxopentanamide
CID 177356048
2-formyl-5-[4-[[2-(5-formylpyrazin-2-yl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]azepan-1-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 155219441
2-[4-[3-[4-[4-[7-cyclohexyl-2-[(2-methoxy-4-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butoxy]propyl]-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide
CID 177212055
2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-5-[4-[1-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-4-yl]piperazin-1-yl]benzamide
CID 167480630
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 2-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluoro-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluoro-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide (CID 170953033) is 2-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluoro-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluoro-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluoro-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N(C)c1ccc(N2CCN(CC3CCCCC3)CC2)c(F)c1N(C)C=O.
What is the InChIKey of 2-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluoro-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide?
The InChIKey is IZZAKDGMGIBODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40FN5O3/c1-28-26(35)23(10-7-17-33)30(3)22-12-11-21(24(27)25(22)29(2)19-34)32-15-13-31(14-16-32)18-20-8-5-4-6-9-20/h11-12,17,19-20,23H,4-10,13-16,18H2,1-3H3,(H,28,35).
What are the key properties of 2-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluoro-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide?
2-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluoro-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide has a molecular weight of 489.64 g/mol, XLogP of 2.65, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluoro-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 170953033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).