(E)-3-[[1-benzyl-4-(cyanomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide

C24H27FN6O — CID 137307638

IUPAC(E)-3-[[1-benzyl-4-(cyanomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESN#CCC1(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H27FN6O/c25-19-6-8-20(9-7-19)30-22(27)21(23(28)32)16-29-24(10-13-26)11-14-31(15-12-24)17-18-4-2-1-3-5-18/h1-9,16,29H,10-12,14-15,17H2,(H2,27,30)(H2,28,32)/b21-16+
InChIKeySHYPIFFLBOJEHP-LTGZKZEYSA-N
MW434.52 g/mol
LogP2.72
Rot. Bonds8

About (E)-3-[[1-benzyl-4-(cyanomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide

(E)-3-[[1-benzyl-4-(cyanomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (PubChem CID 137307638) has the molecular formula C24H27FN6O and a molecular weight of 434.52 g/mol. Its IUPAC name is (E)-3-[[1-benzyl-4-(cyanomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[1-benzyl-4-(cyanomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
PubChem CID137307638
Molecular FormulaC24H27FN6O
Molecular Weight434.52 g/mol
Exact Mass434.22
IUPAC Name(E)-3-[[1-benzyl-4-(cyanomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESN#CCC1(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H27FN6O/c25-19-6-8-20(9-7-19)30-22(27)21(23(28)32)16-29-24(10-13-26)11-14-31(15-12-24)17-18-4-2-1-3-5-18/h1-9,16,29H,10-12,14-15,17H2,(H2,27,30)(H2,28,32)/b21-16+
InChIKeySHYPIFFLBOJEHP-LTGZKZEYSA-N
XLogP2.72
TPSA120.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Amino-2-[[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123809500
1-[1-(Cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide
CID 123813334
1-[1-(Cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide
CID 123959816
(E)-3-[(2S)-2-cyano-4-(cyclobutylmethyl)piperazin-1-yl]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 129199286
(E)-3-[[4-(aminomethyl)-1-(3,4-difluorophenyl)piperidin-4-yl]-methylamino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 134407822
N'-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 136950928
(E)-3-[[(1S,2S,4S)-2-cyano-4-(2,2-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176656
(E)-3-(cyclohexylamino)-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137176667
(E)-3-[[(1R,4S)-2-cyano-4-(cyclobutylmethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176670
(E)-3-(cyclohexylamino)-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176685
(E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176700
(E)-3-(cyclohexylamino)-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176703

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[1-benzyl-4-(cyanomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[1-benzyl-4-(cyanomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (CID 137307638) is (E)-3-[[1-benzyl-4-(cyanomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[1-benzyl-4-(cyanomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[1-benzyl-4-(cyanomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is N#CCC1(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of (E)-3-[[1-benzyl-4-(cyanomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The InChIKey is SHYPIFFLBOJEHP-LTGZKZEYSA-N. The full InChI is InChI=1S/C24H27FN6O/c25-19-6-8-20(9-7-19)30-22(27)21(23(28)32)16-29-24(10-13-26)11-14-31(15-12-24)17-18-4-2-1-3-5-18/h1-9,16,29H,10-12,14-15,17H2,(H2,27,30)(H2,28,32)/b21-16+.
What are the key properties of (E)-3-[[1-benzyl-4-(cyanomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
(E)-3-[[1-benzyl-4-(cyanomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide has a molecular weight of 434.52 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[1-benzyl-4-(cyanomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137307638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).