4-(3,4-difluorophenyl)-5-isoquinolin-6-yl-N-[4-[4-(trifluoromethyl)phenyl]butyl]-1,3-thiazol-2-amine

C29H22F5N3S — CID 143508715

IUPAC4-(3,4-difluorophenyl)-5-isoquinolin-6-yl-N-[4-[4-(trifluoromethyl)phenyl]butyl]-1,3-thiazol-2-amine
SMILESFc1ccc(-c2nc(NCCCCc3ccc(C(F)(F)F)cc3)sc2-c2ccc3cnccc3c2)cc1F
InChIInChI=1S/C29H22F5N3S/c30-24-11-8-20(16-25(24)31)26-27(21-6-7-22-17-35-14-12-19(22)15-21)38-28(37-26)36-13-2-1-3-18-4-9-23(10-5-18)29(32,33)34/h4-12,14-17H,1-3,13H2,(H,36,37)
InChIKeyMMQLDDQPRGNDGL-UHFFFAOYSA-N
MW539.57 g/mol
LogP8.76
Rot. Bonds8

About 4-(3,4-difluorophenyl)-5-isoquinolin-6-yl-N-[4-[4-(trifluoromethyl)phenyl]butyl]-1,3-thiazol-2-amine

4-(3,4-difluorophenyl)-5-isoquinolin-6-yl-N-[4-[4-(trifluoromethyl)phenyl]butyl]-1,3-thiazol-2-amine (PubChem CID 143508715) has the molecular formula C29H22F5N3S and a molecular weight of 539.57 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-5-isoquinolin-6-yl-N-[4-[4-(trifluoromethyl)phenyl]butyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-5-isoquinolin-6-yl-N-[4-[4-(trifluoromethyl)phenyl]butyl]-1,3-thiazol-2-amine
PubChem CID143508715
Molecular FormulaC29H22F5N3S
Molecular Weight539.57 g/mol
Exact Mass539.15
IUPAC Name4-(3,4-difluorophenyl)-5-isoquinolin-6-yl-N-[4-[4-(trifluoromethyl)phenyl]butyl]-1,3-thiazol-2-amine
SMILESFc1ccc(-c2nc(NCCCCc3ccc(C(F)(F)F)cc3)sc2-c2ccc3cnccc3c2)cc1F
InChIInChI=1S/C29H22F5N3S/c30-24-11-8-20(16-25(24)31)26-27(21-6-7-22-17-35-14-12-19(22)15-21)38-28(37-26)36-13-2-1-3-18-4-9-23(10-5-18)29(32,33)34/h4-12,14-17H,1-3,13H2,(H,36,37)
InChIKeyMMQLDDQPRGNDGL-UHFFFAOYSA-N
XLogP8.76
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.57
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3,4-difluorophenyl)-5-isoquinolin-6-yl-N-[4-[4-(trifluoromethyl)phenyl]butyl]-1,3-thiazol-2-amine with MolForge

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Related Compounds

(2R)-1-N-[4-(4-fluorophenyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 87647849
3-isoquinolin-6-yl-5-[3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole
CID 143747588
(2S)-1-N-[4-(2-cyclopent-2-en-1-ylethynyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 87647671
4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-5-isoquinolin-6-yl-1,3-thiazol-2-amine
CID 140541796
5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-1,3-thiazol-2-amine
CID 89054764
1-[2-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]ethynyl]cyclopentan-1-ol
CID 76571227
(3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)butane-1,3-diamine
CID 163482565
8-fluoro-2-[3-[4-(trifluoromethyl)phenyl]propylamino]-10H-[1,3]thiazolo[4,5-c][1,8]phenanthrolin-11-one
CID 91263568
4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine
CID 140542224
5-isoquinolin-6-yl-N-[3-(4-methoxyphenyl)propyl]-1,2,4-thiadiazol-3-amine
CID 143747579
3-[3-isoquinolin-6-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 22559021
N-tert-butyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-1-amine
CID 71049243

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-5-isoquinolin-6-yl-N-[4-[4-(trifluoromethyl)phenyl]butyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-(3,4-difluorophenyl)-5-isoquinolin-6-yl-N-[4-[4-(trifluoromethyl)phenyl]butyl]-1,3-thiazol-2-amine (CID 143508715) is 4-(3,4-difluorophenyl)-5-isoquinolin-6-yl-N-[4-[4-(trifluoromethyl)phenyl]butyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(3,4-difluorophenyl)-5-isoquinolin-6-yl-N-[4-[4-(trifluoromethyl)phenyl]butyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(3,4-difluorophenyl)-5-isoquinolin-6-yl-N-[4-[4-(trifluoromethyl)phenyl]butyl]-1,3-thiazol-2-amine is Fc1ccc(-c2nc(NCCCCc3ccc(C(F)(F)F)cc3)sc2-c2ccc3cnccc3c2)cc1F.
What is the InChIKey of 4-(3,4-difluorophenyl)-5-isoquinolin-6-yl-N-[4-[4-(trifluoromethyl)phenyl]butyl]-1,3-thiazol-2-amine?
The InChIKey is MMQLDDQPRGNDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F5N3S/c30-24-11-8-20(16-25(24)31)26-27(21-6-7-22-17-35-14-12-19(22)15-21)38-28(37-26)36-13-2-1-3-18-4-9-23(10-5-18)29(32,33)34/h4-12,14-17H,1-3,13H2,(H,36,37).
What are the key properties of 4-(3,4-difluorophenyl)-5-isoquinolin-6-yl-N-[4-[4-(trifluoromethyl)phenyl]butyl]-1,3-thiazol-2-amine?
4-(3,4-difluorophenyl)-5-isoquinolin-6-yl-N-[4-[4-(trifluoromethyl)phenyl]butyl]-1,3-thiazol-2-amine has a molecular weight of 539.57 g/mol, XLogP of 8.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-5-isoquinolin-6-yl-N-[4-[4-(trifluoromethyl)phenyl]butyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 143508715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).