N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-[4-[methyl(3,3,3-trifluoropropyl)amino]butan-2-yl]cyclohexa-1,5-diene-1-carboxamide

C29H41F3N4O2 — CID 171085976

About N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-[4-[methyl(3,3,3-trifluoropropyl)amino]butan-2-yl]cyclohexa-1,5-diene-1-carboxamide

N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-[4-[methyl(3,3,3-trifluoropropyl)amino]butan-2-yl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 171085976) has the molecular formula C29H41F3N4O2 and a molecular weight of 534.67 g/mol. Its IUPAC name is N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-[4-[methyl(3,3,3-trifluoropropyl)amino]butan-2-yl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-[4-[methyl(3,3,3-trifluoropropyl)amino]butan-2-yl]cyclohexa-1,5-diene-1-carboxamide
• PubChem CID: 171085976
• Molecular Formula: C29H41F3N4O2
• Molecular Weight: 534.67 g/mol
• Exact Mass: 534.32
• IUPAC Name: N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-[4-[methyl(3,3,3-trifluoropropyl)amino]butan-2-yl]cyclohexa-1,5-diene-1-carboxamide
• SMILES: C/N=C/C(=C\N)c1cc(OC)cc(C(C)NC(=O)C2=C(C)CCC(C(C)CCN(C)CCC(F)(F)F)=C2)c1
• InChI: InChI=1S/C29H41F3N4O2/c1-19(9-11-36(5)12-10-29(30,31)32)22-8-7-20(2)27(16-22)28(37)35-21(3)23-13-24(15-26(14-23)38-6)25(17-33)18-34-4/h13-19,21H,7-12,33H2,1-6H3,(H,35,37)/b25-17+,34-18+
• InChIKey: FDTZIEDTRSGKGD-NTTQFSSRSA-N
• XLogP: 5.82
• TPSA: 79.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.67
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-[4-[methyl(3,3,3-trifluoropropyl)amino]butan-2-yl]cyclohexa-1,5-diene-1-carboxamide?

The IUPAC name of N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-[4-[methyl(3,3,3-trifluoropropyl)amino]butan-2-yl]cyclohexa-1,5-diene-1-carboxamide (CID 171085976) is N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-[4-[methyl(3,3,3-trifluoropropyl)amino]butan-2-yl]cyclohexa-1,5-diene-1-carboxamide.

What is the SMILES notation for N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-[4-[methyl(3,3,3-trifluoropropyl)amino]butan-2-yl]cyclohexa-1,5-diene-1-carboxamide?

The canonical SMILES for N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-[4-[methyl(3,3,3-trifluoropropyl)amino]butan-2-yl]cyclohexa-1,5-diene-1-carboxamide is C/N=C/C(=C\N)c1cc(OC)cc(C(C)NC(=O)C2=C(C)CCC(C(C)CCN(C)CCC(F)(F)F)=C2)c1.

What is the InChIKey of N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-[4-[methyl(3,3,3-trifluoropropyl)amino]butan-2-yl]cyclohexa-1,5-diene-1-carboxamide?

The InChIKey is FDTZIEDTRSGKGD-NTTQFSSRSA-N. The full InChI is InChI=1S/C29H41F3N4O2/c1-19(9-11-36(5)12-10-29(30,31)32)22-8-7-20(2)27(16-22)28(37)35-21(3)23-13-24(15-26(14-23)38-6)25(17-33)18-34-4/h13-19,21H,7-12,33H2,1-6H3,(H,35,37)/b25-17+,34-18+.

What are the key properties of N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-[4-[methyl(3,3,3-trifluoropropyl)amino]butan-2-yl]cyclohexa-1,5-diene-1-carboxamide?

N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-[4-[methyl(3,3,3-trifluoropropyl)amino]butan-2-yl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 534.67 g/mol, XLogP of 5.82, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-2-methyl-5-[4-[methyl(3,3,3-trifluoropropyl)amino]butan-2-yl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 171085976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).