(E)-3-[[4-(aminomethyl)-1-(3,4-difluorophenyl)piperidin-4-yl]-methylamino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide

C23H27F3N6O — CID 134407822

IUPAC(E)-3-[[4-(aminomethyl)-1-(3,4-difluorophenyl)piperidin-4-yl]-methylamino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESCN(/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1)C1(CN)CCN(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C23H27F3N6O/c1-31(13-18(22(29)33)21(28)30-16-4-2-15(24)3-5-16)23(14-27)8-10-32(11-9-23)17-6-7-19(25)20(26)12-17/h2-7,12-13H,8-11,14,27H2,1H3,(H2,28,30)(H2,29,33)/b18-13+
InChIKeyAIXZSKXAPTWXMO-QGOAFFKASA-N
MW460.50 g/mol
LogP2.39
Rot. Bonds7

About (E)-3-[[4-(aminomethyl)-1-(3,4-difluorophenyl)piperidin-4-yl]-methylamino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide

(E)-3-[[4-(aminomethyl)-1-(3,4-difluorophenyl)piperidin-4-yl]-methylamino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (PubChem CID 134407822) has the molecular formula C23H27F3N6O and a molecular weight of 460.50 g/mol. Its IUPAC name is (E)-3-[[4-(aminomethyl)-1-(3,4-difluorophenyl)piperidin-4-yl]-methylamino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[4-(aminomethyl)-1-(3,4-difluorophenyl)piperidin-4-yl]-methylamino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
PubChem CID134407822
Molecular FormulaC23H27F3N6O
Molecular Weight460.50 g/mol
Exact Mass460.22
IUPAC Name(E)-3-[[4-(aminomethyl)-1-(3,4-difluorophenyl)piperidin-4-yl]-methylamino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESCN(/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1)C1(CN)CCN(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C23H27F3N6O/c1-31(13-18(22(29)33)21(28)30-16-4-2-15(24)3-5-16)23(14-27)8-10-32(11-9-23)17-6-7-19(25)20(26)12-17/h2-7,12-13H,8-11,14,27H2,1H3,(H2,28,30)(H2,29,33)/b18-13+
InChIKeyAIXZSKXAPTWXMO-QGOAFFKASA-N
XLogP2.39
TPSA113.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 52.39
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'}

Analyze (E)-3-[[4-(aminomethyl)-1-(3,4-difluorophenyl)piperidin-4-yl]-methylamino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-7-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
CID 16010518
3-[4-(2-Fluorophenyl)piperazine-1-carbonyl]-9-methyl-4H-pyrido[1,2-A]pyrimidin-4-one
CID 16033038
2-(4-Fluorophenyl)-N-methyl-1-{[(3-methylphenyl)carbamoyl]methyl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 53040185
1-{[(2,5-Difluorophenyl)carbamoyl]methyl}-2-(4-fluorophenyl)-N-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 53040196
4-methyl-2-phenyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-imidazol-5-one
CID 23300020
N-[1-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide
CID 67318292
(E)-3-[(2S)-2-cyano-4-(cyclobutylmethyl)piperazin-1-yl]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 129199286
(E)-3-[[1-(3-cyclopropylphenyl)-4-(methylaminomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307553
(E)-3-[[4-(aminomethyl)-1-[(2E,4Z)-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307571
(E)-3-[[4-(aminomethyl)-1-(5-methoxy-3,4-dihydropyridin-6-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307578
(E)-3-[[1-benzyl-4-(cyanomethyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307638
(E)-3-[[4-(aminomethyl)-1-(4-methylphenyl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307657

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[4-(aminomethyl)-1-(3,4-difluorophenyl)piperidin-4-yl]-methylamino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[4-(aminomethyl)-1-(3,4-difluorophenyl)piperidin-4-yl]-methylamino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (CID 134407822) is (E)-3-[[4-(aminomethyl)-1-(3,4-difluorophenyl)piperidin-4-yl]-methylamino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[4-(aminomethyl)-1-(3,4-difluorophenyl)piperidin-4-yl]-methylamino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[4-(aminomethyl)-1-(3,4-difluorophenyl)piperidin-4-yl]-methylamino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is CN(/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1)C1(CN)CCN(c2ccc(F)c(F)c2)CC1.
What is the InChIKey of (E)-3-[[4-(aminomethyl)-1-(3,4-difluorophenyl)piperidin-4-yl]-methylamino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The InChIKey is AIXZSKXAPTWXMO-QGOAFFKASA-N. The full InChI is InChI=1S/C23H27F3N6O/c1-31(13-18(22(29)33)21(28)30-16-4-2-15(24)3-5-16)23(14-27)8-10-32(11-9-23)17-6-7-19(25)20(26)12-17/h2-7,12-13H,8-11,14,27H2,1H3,(H2,28,30)(H2,29,33)/b18-13+.
What are the key properties of (E)-3-[[4-(aminomethyl)-1-(3,4-difluorophenyl)piperidin-4-yl]-methylamino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
(E)-3-[[4-(aminomethyl)-1-(3,4-difluorophenyl)piperidin-4-yl]-methylamino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide has a molecular weight of 460.50 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[4-(aminomethyl)-1-(3,4-difluorophenyl)piperidin-4-yl]-methylamino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 134407822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).