(E)-3-[[4-(aminomethyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide

C24H28F4N6O2 — CID 137307569

IUPAC(E)-3-[[4-(aminomethyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESNCC1(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CCN(c2ccc(C(O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H28F4N6O2/c25-16-3-5-17(6-4-16)33-21(30)19(22(31)36)13-32-23(14-29)9-11-34(12-10-23)18-7-1-15(2-8-18)20(35)24(26,27)28/h1-8,13,20,32,35H,9-12,14,29H2,(H2,30,33)(H2,31,36)/b19-13+
InChIKeyXJYYCDOHFBEENA-CPNJWEJPSA-N
MW508.52 g/mol
LogP2.37
Rot. Bonds8

About (E)-3-[[4-(aminomethyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide

(E)-3-[[4-(aminomethyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (PubChem CID 137307569) has the molecular formula C24H28F4N6O2 and a molecular weight of 508.52 g/mol. Its IUPAC name is (E)-3-[[4-(aminomethyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[4-(aminomethyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
PubChem CID137307569
Molecular FormulaC24H28F4N6O2
Molecular Weight508.52 g/mol
Exact Mass508.22
IUPAC Name(E)-3-[[4-(aminomethyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESNCC1(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CCN(c2ccc(C(O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H28F4N6O2/c25-16-3-5-17(6-4-16)33-21(30)19(22(31)36)13-32-23(14-29)9-11-34(12-10-23)18-7-1-15(2-8-18)20(35)24(26,27)28/h1-8,13,20,32,35H,9-12,14,29H2,(H2,30,33)(H2,31,36)/b19-13+
InChIKeyXJYYCDOHFBEENA-CPNJWEJPSA-N
XLogP2.37
TPSA142.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 52.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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

(E)-3-[(2-cyanocyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176738
(E)-3-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176896
(E)-2-[N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
CID 137208731
4-(cyclohexylamino)-N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137281911
4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137282058
tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 139304178
(Z)-2-[(2,6-difluorophenyl)methylideneamino]-3-hydroxy-3-[4-(2-piperidin-1-ylethylamino)phenyl]prop-2-enamide
CID 143993546
(E)-3-[[4-(tert-butylamino)cyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide;formonitrile;methanamine
CID 144556379
3-[4-[2-fluoro-4-[(1R)-1-hydroxyethyl]phenyl]piperazin-1-yl]-N-phenylpropanamide
CID 25538434
3-[4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazin-1-yl]-N-phenylpropanamide
CID 25538436
3-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-N-phenylpropanamide
CID 42946470
(E)-3-[[4-(tert-butylamino)cyclohexyl]amino]-2-formyl-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]prop-2-enimidamide
CID 144556380

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[4-(aminomethyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[4-(aminomethyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (CID 137307569) is (E)-3-[[4-(aminomethyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[4-(aminomethyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[4-(aminomethyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is NCC1(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CCN(c2ccc(C(O)C(F)(F)F)cc2)CC1.
What is the InChIKey of (E)-3-[[4-(aminomethyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The InChIKey is XJYYCDOHFBEENA-CPNJWEJPSA-N. The full InChI is InChI=1S/C24H28F4N6O2/c25-16-3-5-17(6-4-16)33-21(30)19(22(31)36)13-32-23(14-29)9-11-34(12-10-23)18-7-1-15(2-8-18)20(35)24(26,27)28/h1-8,13,20,32,35H,9-12,14,29H2,(H2,30,33)(H2,31,36)/b19-13+.
What are the key properties of (E)-3-[[4-(aminomethyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
(E)-3-[[4-(aminomethyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide has a molecular weight of 508.52 g/mol, XLogP of 2.37, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[4-(aminomethyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137307569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).