(E)-N-[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C33H34F3N5O2 — CID 86274454

IUPAC(E)-N-[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1cc(Nc2ccc(CN(C(=O)/C=C/c3ccc(C(F)(F)F)cc3)C3CCN(Cc4coc(C)n4)CC3)cc2)ccn1
InChIInChI=1S/C33H34F3N5O2/c1-23-19-29(13-16-37-23)39-28-10-5-26(6-11-28)20-41(31-14-17-40(18-15-31)21-30-22-43-24(2)38-30)32(42)12-7-25-3-8-27(9-4-25)33(34,35)36/h3-13,16,19,22,31H,14-15,17-18,20-21H2,1-2H3,(H,37,39)/b12-7+
InChIKeyADYLNIJKJUELSU-KPKJPENVSA-N
MW589.66 g/mol
LogP7.16
Rot. Bonds9

About (E)-N-[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 86274454) has the molecular formula C33H34F3N5O2 and a molecular weight of 589.66 g/mol. Its IUPAC name is (E)-N-[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID86274454
Molecular FormulaC33H34F3N5O2
Molecular Weight589.66 g/mol
Exact Mass589.27
IUPAC Name(E)-N-[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1cc(Nc2ccc(CN(C(=O)/C=C/c3ccc(C(F)(F)F)cc3)C3CCN(Cc4coc(C)n4)CC3)cc2)ccn1
InChIInChI=1S/C33H34F3N5O2/c1-23-19-29(13-16-37-23)39-28-10-5-26(6-11-28)20-41(31-14-17-40(18-15-31)21-30-22-43-24(2)38-30)32(42)12-7-25-3-8-27(9-4-25)33(34,35)36/h3-13,16,19,22,31H,14-15,17-18,20-21H2,1-2H3,(H,37,39)/b12-7+
InChIKeyADYLNIJKJUELSU-KPKJPENVSA-N
XLogP7.16
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.66
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide with MolForge

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Related Compounds

N-(2-(4-(oxazol-4-ylmethyl)piperazin-1-yl)-5-(trifluoromethyl)phenyl)-picolinamide
CID 129032618
N-(2-(4-(oxazol-4-ylmethyl)piperazin-1-yl)-5-(trifluoro-methyl)phenyl)pyrazine-2-carboxamide
CID 129032651
ALP-POS-ced8ea4d-27
CID 156906604
N-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-2-methyl-1,3-oxazole-4-carboxamide
CID 56676000
(2-Methyl-1,3-oxazol-4-yl)-[4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone
CID 56682639
2-methyl-N-[1-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3-oxazole-4-carboxamide
CID 56682748
2-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-N-[2-(4-pyridinyl)ethyl]-1,3-oxazole-4-carboxamide
CID 42465733
2-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methyl)-N-(4-pyridinylmethyl)-1,3-oxazole-4-carboxamide
CID 29085903
2-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-N-[(3-methyl-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
CID 42522420
2-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-N-[1-(4-pyridinyl)propyl]-1,3-oxazole-4-carboxamide
CID 45194387
2-({[(2,4-Difluorophenyl)methyl]({[3-(trifluoromethyl)phenyl]methyl})amino}methyl)-N-[(pyridin-3-YL)methyl]-1,3-oxazole-4-carboxamide
CID 45998145
2-({[(3-Fluorophenyl)methyl]({[3-(trifluoromethyl)phenyl]methyl})amino}methyl)-N-[2-(pyridin-2-YL)ethyl]-1,3-oxazole-4-carboxamide
CID 45998156

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 86274454) is (E)-N-[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is Cc1cc(Nc2ccc(CN(C(=O)/C=C/c3ccc(C(F)(F)F)cc3)C3CCN(Cc4coc(C)n4)CC3)cc2)ccn1.
What is the InChIKey of (E)-N-[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is ADYLNIJKJUELSU-KPKJPENVSA-N. The full InChI is InChI=1S/C33H34F3N5O2/c1-23-19-29(13-16-37-23)39-28-10-5-26(6-11-28)20-41(31-14-17-40(18-15-31)21-30-22-43-24(2)38-30)32(42)12-7-25-3-8-27(9-4-25)33(34,35)36/h3-13,16,19,22,31H,14-15,17-18,20-21H2,1-2H3,(H,37,39)/b12-7+.
What are the key properties of (E)-N-[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 589.66 g/mol, XLogP of 7.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 86274454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).