N-[(3,3-difluorocyclopentyl)methyl]-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]-methylamino]-1-(3-methyl-4-pyridinyl)-2-oxoethyl]-3-(4-hydroxyphenyl)propanamide

C31H37F2N3O3 — CID 176687166

IUPACN-[(3,3-difluorocyclopentyl)methyl]-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]-methylamino]-1-(3-methyl-4-pyridinyl)-2-oxoethyl]-3-(4-hydroxyphenyl)propanamide
SMILESC=C/C=C(\C=C)CN(C)C(=O)C(c1ccncc1C)N(CC1CCC(F)(F)C1)C(=O)CCc1ccc(O)cc1
InChIInChI=1S/C31H37F2N3O3/c1-5-7-23(6-2)20-35(4)30(39)29(27-15-17-34-19-22(27)3)36(21-25-14-16-31(32,33)18-25)28(38)13-10-24-8-11-26(37)12-9-24/h5-9,11-12,15,17,19,25,29,37H,1-2,10,13-14,16,18,20-21H2,3-4H3/b23-7+
InChIKeyJOBCQGMRUXWXMC-HCGXMYGOSA-N
MW537.65 g/mol
LogP5.79
Rot. Bonds12

About N-[(3,3-difluorocyclopentyl)methyl]-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]-methylamino]-1-(3-methyl-4-pyridinyl)-2-oxoethyl]-3-(4-hydroxyphenyl)propanamide

N-[(3,3-difluorocyclopentyl)methyl]-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]-methylamino]-1-(3-methyl-4-pyridinyl)-2-oxoethyl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 176687166) has the molecular formula C31H37F2N3O3 and a molecular weight of 537.65 g/mol. Its IUPAC name is N-[(3,3-difluorocyclopentyl)methyl]-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]-methylamino]-1-(3-methyl-4-pyridinyl)-2-oxoethyl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound NameN-[(3,3-difluorocyclopentyl)methyl]-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]-methylamino]-1-(3-methyl-4-pyridinyl)-2-oxoethyl]-3-(4-hydroxyphenyl)propanamide
PubChem CID176687166
Molecular FormulaC31H37F2N3O3
Molecular Weight537.65 g/mol
Exact Mass537.28
IUPAC NameN-[(3,3-difluorocyclopentyl)methyl]-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]-methylamino]-1-(3-methyl-4-pyridinyl)-2-oxoethyl]-3-(4-hydroxyphenyl)propanamide
SMILESC=C/C=C(\C=C)CN(C)C(=O)C(c1ccncc1C)N(CC1CCC(F)(F)C1)C(=O)CCc1ccc(O)cc1
InChIInChI=1S/C31H37F2N3O3/c1-5-7-23(6-2)20-35(4)30(39)29(27-15-17-34-19-22(27)3)36(21-25-14-16-31(32,33)18-25)28(38)13-10-24-8-11-26(37)12-9-24/h5-9,11-12,15,17,19,25,29,37H,1-2,10,13-14,16,18,20-21H2,3-4H3/b23-7+
InChIKeyJOBCQGMRUXWXMC-HCGXMYGOSA-N
XLogP5.79
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.65
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,3-difluorocyclopentyl)methyl]-N-[2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide
CID 176687158
N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxo-1-[4-(triazol-2-yl)phenyl]ethyl]-3-(4-hydroxyphenyl)propanamide
CID 176686563
N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxo-1-(3-propan-2-yloxyphenyl)ethyl]-3-(4-hydroxyphenyl)propanamide
CID 176687260
4-[2-[[(3Z)-3-ethenylhexa-3,5-dienyl]amino]ethyl]phenol
CID 145162117
N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1-bicyclo[2.1.1]hexanyl)-3-(4-hydroxyphenyl)propanamide
CID 176687244
N-methyl-N-[(3-methyl-4-pyridinyl)methyl]-2-[(3R)-oxan-3-yl]acetamide
CID 126452767
4-hydroxy-1-(4-hydroxyphenyl)pentan-3-one
CID 66769730
N-methyl-N-(3-methylbutyl)-3-pyridin-4-ylpropanamide
CID 78897799
4-(4-cyclohexylbutan-2-yl)-3-methylpyridine
CID 21279033
[2-cyclopentyl-1-(3-methyl-4-pyridinyl)ethyl]hydrazine
CID 105261770
4-[3-[cyclopropylmethyl(methyl)amino]-3-oxopropyl]benzoic acid
CID 119181808
2-cyclopropyl-N-[(4-hydroxyphenyl)methyl]-N-methylpropanamide
CID 79506391

Frequently Asked Questions

What is the IUPAC name of N-[(3,3-difluorocyclopentyl)methyl]-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]-methylamino]-1-(3-methyl-4-pyridinyl)-2-oxoethyl]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of N-[(3,3-difluorocyclopentyl)methyl]-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]-methylamino]-1-(3-methyl-4-pyridinyl)-2-oxoethyl]-3-(4-hydroxyphenyl)propanamide (CID 176687166) is N-[(3,3-difluorocyclopentyl)methyl]-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]-methylamino]-1-(3-methyl-4-pyridinyl)-2-oxoethyl]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for N-[(3,3-difluorocyclopentyl)methyl]-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]-methylamino]-1-(3-methyl-4-pyridinyl)-2-oxoethyl]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for N-[(3,3-difluorocyclopentyl)methyl]-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]-methylamino]-1-(3-methyl-4-pyridinyl)-2-oxoethyl]-3-(4-hydroxyphenyl)propanamide is C=C/C=C(\C=C)CN(C)C(=O)C(c1ccncc1C)N(CC1CCC(F)(F)C1)C(=O)CCc1ccc(O)cc1.
What is the InChIKey of N-[(3,3-difluorocyclopentyl)methyl]-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]-methylamino]-1-(3-methyl-4-pyridinyl)-2-oxoethyl]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is JOBCQGMRUXWXMC-HCGXMYGOSA-N. The full InChI is InChI=1S/C31H37F2N3O3/c1-5-7-23(6-2)20-35(4)30(39)29(27-15-17-34-19-22(27)3)36(21-25-14-16-31(32,33)18-25)28(38)13-10-24-8-11-26(37)12-9-24/h5-9,11-12,15,17,19,25,29,37H,1-2,10,13-14,16,18,20-21H2,3-4H3/b23-7+.
What are the key properties of N-[(3,3-difluorocyclopentyl)methyl]-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]-methylamino]-1-(3-methyl-4-pyridinyl)-2-oxoethyl]-3-(4-hydroxyphenyl)propanamide?
N-[(3,3-difluorocyclopentyl)methyl]-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]-methylamino]-1-(3-methyl-4-pyridinyl)-2-oxoethyl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 537.65 g/mol, XLogP of 5.79, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,3-difluorocyclopentyl)methyl]-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]-methylamino]-1-(3-methyl-4-pyridinyl)-2-oxoethyl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 176687166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).