N-[2-(5-methyl-6-pent-4-enoxy-2-pyridinyl)-2-oxoethyl]-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enamide

C26H29F3N2O4 — CID 163434714

IUPACN-[2-(5-methyl-6-pent-4-enoxy-2-pyridinyl)-2-oxoethyl]-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enamide
SMILESC=CCCCOc1nc(C(=O)CNC(=O)C(CC=C)(OCc2ccccc2)C(F)(F)F)ccc1C
InChIInChI=1S/C26H29F3N2O4/c1-4-6-10-16-34-23-19(3)13-14-21(31-23)22(32)17-30-24(33)25(15-5-2,26(27,28)29)35-18-20-11-8-7-9-12-20/h4-5,7-9,11-14H,1-2,6,10,15-18H2,3H3,(H,30,33)
InChIKeyOXCJNLADCNPFSO-UHFFFAOYSA-N
MW490.52 g/mol
LogP5.13
Rot. Bonds14

About N-[2-(5-methyl-6-pent-4-enoxy-2-pyridinyl)-2-oxoethyl]-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enamide

N-[2-(5-methyl-6-pent-4-enoxy-2-pyridinyl)-2-oxoethyl]-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enamide (PubChem CID 163434714) has the molecular formula C26H29F3N2O4 and a molecular weight of 490.52 g/mol. Its IUPAC name is N-[2-(5-methyl-6-pent-4-enoxy-2-pyridinyl)-2-oxoethyl]-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enamide.

Molecular Properties

Compound NameN-[2-(5-methyl-6-pent-4-enoxy-2-pyridinyl)-2-oxoethyl]-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enamide
PubChem CID163434714
Molecular FormulaC26H29F3N2O4
Molecular Weight490.52 g/mol
Exact Mass490.21
IUPAC NameN-[2-(5-methyl-6-pent-4-enoxy-2-pyridinyl)-2-oxoethyl]-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enamide
SMILESC=CCCCOc1nc(C(=O)CNC(=O)C(CC=C)(OCc2ccccc2)C(F)(F)F)ccc1C
InChIInChI=1S/C26H29F3N2O4/c1-4-6-10-16-34-23-19(3)13-14-21(31-23)22(32)17-30-24(33)25(15-5-2,26(27,28)29)35-18-20-11-8-7-9-12-20/h4-5,7-9,11-14H,1-2,6,10,15-18H2,3H3,(H,30,33)
InChIKeyOXCJNLADCNPFSO-UHFFFAOYSA-N
XLogP5.13
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.52
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide
CID 162772534
tert-butyl N-[[(2R)-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate
CID 162772661
ethyl 2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoate
CID 162772865
bis((2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide);hydrochloride
CID 163534976
tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoyl]amino]carbamate
CID 162772804
1-amino-3-phenylmethoxy-3-(trifluoromethyl)hept-6-en-2-one
CID 163507187
tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate;ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enehydrazide;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoic acid;hydrochloride
CID 163789703
benzyl 2-(oct-7-enoylamino)acetate
CID 71697886
2-diethoxyphosphoryl-2-fluoro-N-phenylmethoxypent-4-enamide
CID 140874718
6-bromo-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid;tert-butyl N-[6-bromo-2-[2-[[4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutoxy]-2-phenylmethoxy-2-(trifluoromethyl)butanoyl]amino]acetyl]-5-methyl-3-pyridinyl]carbamate;4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutoxy]-2-phenylmethoxy-2-(trifluoromethyl)butanehydrazide
CID 163876701
2-benzyl-1,1,1-trifluoropent-4-en-2-ol
CID 14764222
(2R)-2-ethoxycarbonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid
CID 11823394

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methyl-6-pent-4-enoxy-2-pyridinyl)-2-oxoethyl]-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enamide?
The IUPAC name of N-[2-(5-methyl-6-pent-4-enoxy-2-pyridinyl)-2-oxoethyl]-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enamide (CID 163434714) is N-[2-(5-methyl-6-pent-4-enoxy-2-pyridinyl)-2-oxoethyl]-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enamide.
What is the SMILES notation for N-[2-(5-methyl-6-pent-4-enoxy-2-pyridinyl)-2-oxoethyl]-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enamide?
The canonical SMILES for N-[2-(5-methyl-6-pent-4-enoxy-2-pyridinyl)-2-oxoethyl]-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enamide is C=CCCCOc1nc(C(=O)CNC(=O)C(CC=C)(OCc2ccccc2)C(F)(F)F)ccc1C.
What is the InChIKey of N-[2-(5-methyl-6-pent-4-enoxy-2-pyridinyl)-2-oxoethyl]-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enamide?
The InChIKey is OXCJNLADCNPFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O4/c1-4-6-10-16-34-23-19(3)13-14-21(31-23)22(32)17-30-24(33)25(15-5-2,26(27,28)29)35-18-20-11-8-7-9-12-20/h4-5,7-9,11-14H,1-2,6,10,15-18H2,3H3,(H,30,33).
What are the key properties of N-[2-(5-methyl-6-pent-4-enoxy-2-pyridinyl)-2-oxoethyl]-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enamide?
N-[2-(5-methyl-6-pent-4-enoxy-2-pyridinyl)-2-oxoethyl]-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enamide has a molecular weight of 490.52 g/mol, XLogP of 5.13, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methyl-6-pent-4-enoxy-2-pyridinyl)-2-oxoethyl]-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enamide is sourced from PubChem (CID 163434714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).