4-[5-[2-[4-[1-hydroxy-2-(morpholine-4-carbonyl)prop-2-enyl]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide

C34H30F3N3O6 — CID 58263531

IUPAC4-[5-[2-[4-[1-hydroxy-2-(morpholine-4-carbonyl)prop-2-enyl]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide
SMILESC=C(C(=O)N1CCOCC1)C(O)c1ccc(CC(=O)c2cccc3c(Oc4ccnc(C(=O)NC)c4)cccc23)cc1C(F)(F)F
InChIInChI=1S/C34H30F3N3O6/c1-20(33(44)40-13-15-45-16-14-40)31(42)26-10-9-21(17-27(26)34(35,36)37)18-29(41)24-6-3-7-25-23(24)5-4-8-30(25)46-22-11-12-39-28(19-22)32(43)38-2/h3-12,17,19,31,42H,1,13-16,18H2,2H3,(H,38,43)
InChIKeyWLNKPSSWFDJAAD-UHFFFAOYSA-N
MW633.62 g/mol
LogP5.28
Rot. Bonds9

About 4-[5-[2-[4-[1-hydroxy-2-(morpholine-4-carbonyl)prop-2-enyl]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide

4-[5-[2-[4-[1-hydroxy-2-(morpholine-4-carbonyl)prop-2-enyl]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide (PubChem CID 58263531) has the molecular formula C34H30F3N3O6 and a molecular weight of 633.62 g/mol. Its IUPAC name is 4-[5-[2-[4-[1-hydroxy-2-(morpholine-4-carbonyl)prop-2-enyl]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[5-[2-[4-[1-hydroxy-2-(morpholine-4-carbonyl)prop-2-enyl]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide
PubChem CID58263531
Molecular FormulaC34H30F3N3O6
Molecular Weight633.62 g/mol
Exact Mass633.21
IUPAC Name4-[5-[2-[4-[1-hydroxy-2-(morpholine-4-carbonyl)prop-2-enyl]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide
SMILESC=C(C(=O)N1CCOCC1)C(O)c1ccc(CC(=O)c2cccc3c(Oc4ccnc(C(=O)NC)c4)cccc23)cc1C(F)(F)F
InChIInChI=1S/C34H30F3N3O6/c1-20(33(44)40-13-15-45-16-14-40)31(42)26-10-9-21(17-27(26)34(35,36)37)18-29(41)24-6-3-7-25-23(24)5-4-8-30(25)46-22-11-12-39-28(19-22)32(43)38-2/h3-12,17,19,31,42H,1,13-16,18H2,2H3,(H,38,43)
InChIKeyWLNKPSSWFDJAAD-UHFFFAOYSA-N
XLogP5.28
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.62
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-{(1S)-2-[(2r)-4-benzoyl-2-methyl-piperazin-1-yl]-1-methyl-2-oxo-ethoxy}isoquinoline-1-carboxylic acid methylamide
CID 11605001
4-{[7-({[3-(Aminomethyl)-5-(trifluoromethyl)phenyl]amino}carbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-N-methylpyridine-2-carboxamide
CID 23585320
N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide
CID 54755602
N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-vinylpyridin-3-yl)methyl]-2-naphthamide
CID 54755721
N-[(1S,2S)-2-Hydroxycyclohexyl]-1-methoxy-4-[(6-ethylpyridin-3-yl)methyl]-2-naphthamide
CID 71280872
Butan-2-yl 7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]naphthalene-2-carboxylate
CID 132022575
Ethyl 6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]naphthalene-2-carboxylate
CID 132022576
Methyl 7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]naphthalene-2-carboxylate
CID 132022577
Propan-2-yl 7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]naphthalene-2-carboxylate
CID 132022580
Ethyl 7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]naphthalene-2-carboxylate
CID 132022595
Ethyl 3-hydroxy-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]naphthalene-2-carboxylate
CID 132022623
4-(2-{[7-(5-Phenyl-pyridin-2-ylmethoxy)-naphthalene-2-carbonyl]-amino}-ethyl)-benzoic acid
CID 44352316

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[4-[1-hydroxy-2-(morpholine-4-carbonyl)prop-2-enyl]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[5-[2-[4-[1-hydroxy-2-(morpholine-4-carbonyl)prop-2-enyl]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide (CID 58263531) is 4-[5-[2-[4-[1-hydroxy-2-(morpholine-4-carbonyl)prop-2-enyl]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[5-[2-[4-[1-hydroxy-2-(morpholine-4-carbonyl)prop-2-enyl]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[5-[2-[4-[1-hydroxy-2-(morpholine-4-carbonyl)prop-2-enyl]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide is C=C(C(=O)N1CCOCC1)C(O)c1ccc(CC(=O)c2cccc3c(Oc4ccnc(C(=O)NC)c4)cccc23)cc1C(F)(F)F.
What is the InChIKey of 4-[5-[2-[4-[1-hydroxy-2-(morpholine-4-carbonyl)prop-2-enyl]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide?
The InChIKey is WLNKPSSWFDJAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N3O6/c1-20(33(44)40-13-15-45-16-14-40)31(42)26-10-9-21(17-27(26)34(35,36)37)18-29(41)24-6-3-7-25-23(24)5-4-8-30(25)46-22-11-12-39-28(19-22)32(43)38-2/h3-12,17,19,31,42H,1,13-16,18H2,2H3,(H,38,43).
What are the key properties of 4-[5-[2-[4-[1-hydroxy-2-(morpholine-4-carbonyl)prop-2-enyl]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide?
4-[5-[2-[4-[1-hydroxy-2-(morpholine-4-carbonyl)prop-2-enyl]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide has a molecular weight of 633.62 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[4-[1-hydroxy-2-(morpholine-4-carbonyl)prop-2-enyl]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 58263531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).