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

C33H34F3N5O2 — CID 86274929

IUPAC(E)-N-[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1nc(CN2CCC(N(Cc3ccc(N(C)c4ccncc4)cc3)C(=O)/C=C/c3ccc(C(F)(F)F)cc3)CC2)co1
InChIInChI=1S/C33H34F3N5O2/c1-24-38-28(23-43-24)22-40-19-15-31(16-20-40)41(32(42)12-7-25-3-8-27(9-4-25)33(34,35)36)21-26-5-10-29(11-6-26)39(2)30-13-17-37-18-14-30/h3-14,17-18,23,31H,15-16,19-22H2,1-2H3/b12-7+
InChIKeyQMGJLSHTERAPJP-KPKJPENVSA-N
MW589.66 g/mol
LogP6.87
Rot. Bonds9

About (E)-N-[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)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-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 86274929) 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-[methyl(pyridin-4-yl)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-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID86274929
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-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1nc(CN2CCC(N(Cc3ccc(N(C)c4ccncc4)cc3)C(=O)/C=C/c3ccc(C(F)(F)F)cc3)CC2)co1
InChIInChI=1S/C33H34F3N5O2/c1-24-38-28(23-43-24)22-40-19-15-31(16-20-40)41(32(42)12-7-25-3-8-27(9-4-25)33(34,35)36)21-26-5-10-29(11-6-26)39(2)30-13-17-37-18-14-30/h3-14,17-18,23,31H,15-16,19-22H2,1-2H3/b12-7+
InChIKeyQMGJLSHTERAPJP-KPKJPENVSA-N
XLogP6.87
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.66
LogP ≤ 56.87
H-Bond Donors ≤ 50
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-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide with MolForge

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Related Compounds

ALP-POS-42f3de95-3
CID 156906384
(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-[(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-[[(4-tert-butylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
CID 45998658
2-{[Bis({[3-(trifluoromethyl)phenyl]methyl})amino]methyl}-N-[(pyridin-4-YL)methyl]-1,3-oxazole-4-carboxamide
CID 45998740
2-[[1-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 46000083
2-[[(4-fluorophenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 46000923
2-[[(4-fluorophenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46000927

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-[methyl(pyridin-4-yl)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-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 86274929) is (E)-N-[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)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-[methyl(pyridin-4-yl)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-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is Cc1nc(CN2CCC(N(Cc3ccc(N(C)c4ccncc4)cc3)C(=O)/C=C/c3ccc(C(F)(F)F)cc3)CC2)co1.
What is the InChIKey of (E)-N-[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is QMGJLSHTERAPJP-KPKJPENVSA-N. The full InChI is InChI=1S/C33H34F3N5O2/c1-24-38-28(23-43-24)22-40-19-15-31(16-20-40)41(32(42)12-7-25-3-8-27(9-4-25)33(34,35)36)21-26-5-10-29(11-6-26)39(2)30-13-17-37-18-14-30/h3-14,17-18,23,31H,15-16,19-22H2,1-2H3/b12-7+.
What are the key properties of (E)-N-[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)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-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 589.66 g/mol, XLogP of 6.87, 9 rotatable bonds, 0 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-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 86274929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).