2-[4-[6-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-3-pyridinyl]-2-methylphenyl]-N-[(3Z)-4-methoxy-4-[1-(trifluoromethyl)cyclopropyl]buta-1,3-dien-2-yl]acetamide

C29H30F3N3O2 — CID 145240489

IUPAC2-[4-[6-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-3-pyridinyl]-2-methylphenyl]-N-[(3Z)-4-methoxy-4-[1-(trifluoromethyl)cyclopropyl]buta-1,3-dien-2-yl]acetamide
SMILESC=C/C=C(\C=C)Nc1ccc(-c2ccc(CC(=O)NC(=C)/C=C(\OC)C3(C(F)(F)F)CC3)c(C)c2)cn1
InChIInChI=1S/C29H30F3N3O2/c1-6-8-24(7-2)35-26-12-11-23(18-33-26)22-10-9-21(19(3)15-22)17-27(36)34-20(4)16-25(37-5)28(13-14-28)29(30,31)32/h6-12,15-16,18H,1-2,4,13-14,17H2,3,5H3,(H,33,35)(H,34,36)/b24-8+,25-16-
InChIKeyARQKGOJHXUBGOF-CDONFJCUSA-N
MW509.57 g/mol
LogP6.77
Rot. Bonds11

About 2-[4-[6-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-3-pyridinyl]-2-methylphenyl]-N-[(3Z)-4-methoxy-4-[1-(trifluoromethyl)cyclopropyl]buta-1,3-dien-2-yl]acetamide

2-[4-[6-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-3-pyridinyl]-2-methylphenyl]-N-[(3Z)-4-methoxy-4-[1-(trifluoromethyl)cyclopropyl]buta-1,3-dien-2-yl]acetamide (PubChem CID 145240489) has the molecular formula C29H30F3N3O2 and a molecular weight of 509.57 g/mol. Its IUPAC name is 2-[4-[6-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-3-pyridinyl]-2-methylphenyl]-N-[(3Z)-4-methoxy-4-[1-(trifluoromethyl)cyclopropyl]buta-1,3-dien-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-[6-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-3-pyridinyl]-2-methylphenyl]-N-[(3Z)-4-methoxy-4-[1-(trifluoromethyl)cyclopropyl]buta-1,3-dien-2-yl]acetamide
PubChem CID145240489
Molecular FormulaC29H30F3N3O2
Molecular Weight509.57 g/mol
Exact Mass509.23
IUPAC Name2-[4-[6-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-3-pyridinyl]-2-methylphenyl]-N-[(3Z)-4-methoxy-4-[1-(trifluoromethyl)cyclopropyl]buta-1,3-dien-2-yl]acetamide
SMILESC=C/C=C(\C=C)Nc1ccc(-c2ccc(CC(=O)NC(=C)/C=C(\OC)C3(C(F)(F)F)CC3)c(C)c2)cn1
InChIInChI=1S/C29H30F3N3O2/c1-6-8-24(7-2)35-26-12-11-23(18-33-26)22-10-9-21(19(3)15-22)17-27(36)34-20(4)16-25(37-5)28(13-14-28)29(30,31)32/h6-12,15-16,18H,1-2,4,13-14,17H2,3,5H3,(H,33,35)(H,34,36)/b24-8+,25-16-
InChIKeyARQKGOJHXUBGOF-CDONFJCUSA-N
XLogP6.77
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[4-[6-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-3-pyridinyl]-2-methylphenyl]-N-[(3Z)-4-methoxy-4-[1-(trifluoromethyl)cyclopropyl]buta-1,3-dien-2-yl]acetamide with MolForge

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Related Compounds

N-[(3Z)-4-[1-(1,1-difluoroethyl)cyclopropyl]-4-methoxybuta-1,3-dien-2-yl]-2-[4-[2-[[(Z)-1-(dimethylamino)-4,4-dimethyl-3-methylidenepent-1-enyl]amino]pyrimidin-5-yl]-2-fluorophenyl]acetamide
CID 145240530
N-[5-[3-methyl-4-(methylaminomethyl)phenyl]-2-pyridinyl]acetamide
CID 154786137
1-(1,1-difluoroethyl)-1-[(1Z)-1-methoxy-3-methylbuta-1,3-dienyl]cyclopropane;1-[2-methyl-4-[6-[(4-propylphenyl)methyl]-3-pyridinyl]phenyl]propan-2-one;1-propoxypropane
CID 145240610
(Z)-1-[2-fluoro-4-[7-methyl-6-[3-[(3S)-3-methyloxan-4-yl]propyl]quinoxalin-2-yl]phenyl]-6-methoxy-4-methylidene-6-[1-(trifluoromethyl)cyclopropyl]hex-5-en-2-one
CID 144800800
1-[2-methyl-4-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]butan-2-one
CID 143998760
(Z)-6-methoxy-4-methylidene-1-[4-[2-[(3-methyl-3H-pyrrol-5-yl)amino]pyrimidin-5-yl]phenyl]-6-[1-(trifluoromethyl)cyclobutyl]hex-5-en-2-one
CID 145240556
2-[2-fluoro-4-[2-[(5-methoxy-1H-pyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
CID 126504874
2-[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 130423623
methyl 2-(prop-2-enoylamino)-4-pyridazin-4-ylbenzoate
CID 162522117
2-[2-fluoro-4-[2-[(3-methyltriazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
CID 126504900
2-[2-fluoro-4-[5-(1-fluoroethenyl)-6-methyl-3-pyridinyl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 166877140
N-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]acetamide
CID 118945921

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-3-pyridinyl]-2-methylphenyl]-N-[(3Z)-4-methoxy-4-[1-(trifluoromethyl)cyclopropyl]buta-1,3-dien-2-yl]acetamide?
The IUPAC name of 2-[4-[6-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-3-pyridinyl]-2-methylphenyl]-N-[(3Z)-4-methoxy-4-[1-(trifluoromethyl)cyclopropyl]buta-1,3-dien-2-yl]acetamide (CID 145240489) is 2-[4-[6-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-3-pyridinyl]-2-methylphenyl]-N-[(3Z)-4-methoxy-4-[1-(trifluoromethyl)cyclopropyl]buta-1,3-dien-2-yl]acetamide.
What is the SMILES notation for 2-[4-[6-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-3-pyridinyl]-2-methylphenyl]-N-[(3Z)-4-methoxy-4-[1-(trifluoromethyl)cyclopropyl]buta-1,3-dien-2-yl]acetamide?
The canonical SMILES for 2-[4-[6-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-3-pyridinyl]-2-methylphenyl]-N-[(3Z)-4-methoxy-4-[1-(trifluoromethyl)cyclopropyl]buta-1,3-dien-2-yl]acetamide is C=C/C=C(\C=C)Nc1ccc(-c2ccc(CC(=O)NC(=C)/C=C(\OC)C3(C(F)(F)F)CC3)c(C)c2)cn1.
What is the InChIKey of 2-[4-[6-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-3-pyridinyl]-2-methylphenyl]-N-[(3Z)-4-methoxy-4-[1-(trifluoromethyl)cyclopropyl]buta-1,3-dien-2-yl]acetamide?
The InChIKey is ARQKGOJHXUBGOF-CDONFJCUSA-N. The full InChI is InChI=1S/C29H30F3N3O2/c1-6-8-24(7-2)35-26-12-11-23(18-33-26)22-10-9-21(19(3)15-22)17-27(36)34-20(4)16-25(37-5)28(13-14-28)29(30,31)32/h6-12,15-16,18H,1-2,4,13-14,17H2,3,5H3,(H,33,35)(H,34,36)/b24-8+,25-16-.
What are the key properties of 2-[4-[6-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-3-pyridinyl]-2-methylphenyl]-N-[(3Z)-4-methoxy-4-[1-(trifluoromethyl)cyclopropyl]buta-1,3-dien-2-yl]acetamide?
2-[4-[6-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-3-pyridinyl]-2-methylphenyl]-N-[(3Z)-4-methoxy-4-[1-(trifluoromethyl)cyclopropyl]buta-1,3-dien-2-yl]acetamide has a molecular weight of 509.57 g/mol, XLogP of 6.77, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-3-pyridinyl]-2-methylphenyl]-N-[(3Z)-4-methoxy-4-[1-(trifluoromethyl)cyclopropyl]buta-1,3-dien-2-yl]acetamide is sourced from PubChem (CID 145240489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).