4-[4-(1-fluoroethoxy)-3-(trifluoromethyl)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine

C19H23F4N3OS — CID 144691587

IUPAC4-[4-(1-fluoroethoxy)-3-(trifluoromethyl)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine
SMILESCNc1nc(-c2ccc(OC(C)F)c(C(F)(F)F)c2)c(CN2CCCC2C)s1
InChIInChI=1S/C19H23F4N3OS/c1-11-5-4-8-26(11)10-16-17(25-18(24-3)28-16)13-6-7-15(27-12(2)20)14(9-13)19(21,22)23/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H,24,25)
InChIKeyISNDXZUZYYMKGL-UHFFFAOYSA-N
MW417.47 g/mol
LogP5.55
Rot. Bonds6

About 4-[4-(1-fluoroethoxy)-3-(trifluoromethyl)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine

4-[4-(1-fluoroethoxy)-3-(trifluoromethyl)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine (PubChem CID 144691587) has the molecular formula C19H23F4N3OS and a molecular weight of 417.47 g/mol. Its IUPAC name is 4-[4-(1-fluoroethoxy)-3-(trifluoromethyl)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[4-(1-fluoroethoxy)-3-(trifluoromethyl)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine
PubChem CID144691587
Molecular FormulaC19H23F4N3OS
Molecular Weight417.47 g/mol
Exact Mass417.15
IUPAC Name4-[4-(1-fluoroethoxy)-3-(trifluoromethyl)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine
SMILESCNc1nc(-c2ccc(OC(C)F)c(C(F)(F)F)c2)c(CN2CCCC2C)s1
InChIInChI=1S/C19H23F4N3OS/c1-11-5-4-8-26(11)10-16-17(25-18(24-3)28-16)13-6-7-15(27-12(2)20)14(9-13)19(21,22)23/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H,24,25)
InChIKeyISNDXZUZYYMKGL-UHFFFAOYSA-N
XLogP5.55
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-propoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 129016408
4-[3-chloro-5-(trifluoromethoxy)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine
CID 139438844
1-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 118630370
N-[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-5-piperazin-1-ylpyrazine-2-carboxamide
CID 167112415
methyl 1-[5-[[4-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
CID 147722288
5-chloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide
CID 118630416
N-[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 129016624
4-(1-benzothiophen-2-yl)-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine
CID 138638571
N-[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-[4-(3-oxopropyl)piperazin-1-yl]pyrazine-2-carboxamide
CID 129016579
1-[C-[[1-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]iminomethyl]-N-methylcarbonimidoyl]piperidine-4-carboxylic acid
CID 139438746
N-(6-chloropyrimidin-4-yl)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine
CID 131999345
5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 118636375

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-fluoroethoxy)-3-(trifluoromethyl)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[4-(1-fluoroethoxy)-3-(trifluoromethyl)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine (CID 144691587) is 4-[4-(1-fluoroethoxy)-3-(trifluoromethyl)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[4-(1-fluoroethoxy)-3-(trifluoromethyl)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[4-(1-fluoroethoxy)-3-(trifluoromethyl)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine is CNc1nc(-c2ccc(OC(C)F)c(C(F)(F)F)c2)c(CN2CCCC2C)s1.
What is the InChIKey of 4-[4-(1-fluoroethoxy)-3-(trifluoromethyl)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine?
The InChIKey is ISNDXZUZYYMKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F4N3OS/c1-11-5-4-8-26(11)10-16-17(25-18(24-3)28-16)13-6-7-15(27-12(2)20)14(9-13)19(21,22)23/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H,24,25).
What are the key properties of 4-[4-(1-fluoroethoxy)-3-(trifluoromethyl)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine?
4-[4-(1-fluoroethoxy)-3-(trifluoromethyl)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine has a molecular weight of 417.47 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-fluoroethoxy)-3-(trifluoromethyl)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 144691587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).