N-[4-(hexan-3-ylamino)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]phenyl]prop-2-enamide

C26H29F3N4O — CID 162379013

IUPACN-[4-(hexan-3-ylamino)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(NC(CC)CCC)c(-c2cn(Cc3cccc(C(F)(F)F)c3)cn2)c1
InChIInChI=1S/C26H29F3N4O/c1-4-8-20(5-2)31-23-12-11-21(32-25(34)6-3)14-22(23)24-16-33(17-30-24)15-18-9-7-10-19(13-18)26(27,28)29/h6-7,9-14,16-17,20,31H,3-5,8,15H2,1-2H3,(H,32,34)
InChIKeyAASJWOFPHUSPTE-UHFFFAOYSA-N
MW470.54 g/mol
LogP6.73
Rot. Bonds10

About N-[4-(hexan-3-ylamino)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]phenyl]prop-2-enamide

N-[4-(hexan-3-ylamino)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]phenyl]prop-2-enamide (PubChem CID 162379013) has the molecular formula C26H29F3N4O and a molecular weight of 470.54 g/mol. Its IUPAC name is N-[4-(hexan-3-ylamino)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(hexan-3-ylamino)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]phenyl]prop-2-enamide
PubChem CID162379013
Molecular FormulaC26H29F3N4O
Molecular Weight470.54 g/mol
Exact Mass470.23
IUPAC NameN-[4-(hexan-3-ylamino)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(NC(CC)CCC)c(-c2cn(Cc3cccc(C(F)(F)F)c3)cn2)c1
InChIInChI=1S/C26H29F3N4O/c1-4-8-20(5-2)31-23-12-11-21(32-25(34)6-3)14-22(23)24-16-33(17-30-24)15-18-9-7-10-19(13-18)26(27,28)29/h6-7,9-14,16-17,20,31H,3-5,8,15H2,1-2H3,(H,32,34)
InChIKeyAASJWOFPHUSPTE-UHFFFAOYSA-N
XLogP6.73
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid
CID 174226668
1-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid
CID 86277033
N-[3-[6-amino-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 71473852
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[(4-pyridin-4-ylimidazol-1-yl)methyl]phenyl]urea
CID 11605154
N-[3-[1-(2-methoxyethyl)imidazol-4-yl]-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide
CID 171514620
1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-amine
CID 129205660
N-[[3-(trifluoromethyl)phenyl]methyl]hexan-3-amine
CID 62119825
4-iodo-1-[[3-(trifluoromethyl)phenyl]methyl]imidazole
CID 90149446
2-(1-ethylimidazol-4-yl)-4-(methylaminosulfanyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 142535036
5-bromo-6-ethenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-3-carboxamide
CID 129233338
4-ethyl-5-(methylaminomethyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-2-carboxamide
CID 134525338
ethane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide
CID 155732749

Frequently Asked Questions

What is the IUPAC name of N-[4-(hexan-3-ylamino)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-(hexan-3-ylamino)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]phenyl]prop-2-enamide (CID 162379013) is N-[4-(hexan-3-ylamino)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(hexan-3-ylamino)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(hexan-3-ylamino)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(NC(CC)CCC)c(-c2cn(Cc3cccc(C(F)(F)F)c3)cn2)c1.
What is the InChIKey of N-[4-(hexan-3-ylamino)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]phenyl]prop-2-enamide?
The InChIKey is AASJWOFPHUSPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O/c1-4-8-20(5-2)31-23-12-11-21(32-25(34)6-3)14-22(23)24-16-33(17-30-24)15-18-9-7-10-19(13-18)26(27,28)29/h6-7,9-14,16-17,20,31H,3-5,8,15H2,1-2H3,(H,32,34).
What are the key properties of N-[4-(hexan-3-ylamino)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]phenyl]prop-2-enamide?
N-[4-(hexan-3-ylamino)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]phenyl]prop-2-enamide has a molecular weight of 470.54 g/mol, XLogP of 6.73, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hexan-3-ylamino)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 162379013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).