2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide

C23H22F4N4O2S — CID 1199589

IUPAC2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)N(Cc1nc(C(=O)NCc2cccc(C(F)(F)F)c2)cs1)C(=O)Nc1ccccc1F
InChIInChI=1S/C23H22F4N4O2S/c1-14(2)31(22(33)30-18-9-4-3-8-17(18)24)12-20-29-19(13-34-20)21(32)28-11-15-6-5-7-16(10-15)23(25,26)27/h3-10,13-14H,11-12H2,1-2H3,(H,28,32)(H,30,33)
InChIKeyHQHLVMVUCMECJK-UHFFFAOYSA-N
MW494.51 g/mol
LogP5.67
Rot. Bonds7

About 2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide

2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 1199589) has the molecular formula C23H22F4N4O2S and a molecular weight of 494.51 g/mol. Its IUPAC name is 2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID1199589
Molecular FormulaC23H22F4N4O2S
Molecular Weight494.51 g/mol
Exact Mass494.14
IUPAC Name2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)N(Cc1nc(C(=O)NCc2cccc(C(F)(F)F)c2)cs1)C(=O)Nc1ccccc1F
InChIInChI=1S/C23H22F4N4O2S/c1-14(2)31(22(33)30-18-9-4-3-8-17(18)24)12-20-29-19(13-34-20)21(32)28-11-15-6-5-7-16(10-15)23(25,26)27/h3-10,13-14H,11-12H2,1-2H3,(H,28,32)(H,30,33)
InChIKeyHQHLVMVUCMECJK-UHFFFAOYSA-N
XLogP5.67
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 1199592
N-(3,3-diphenylpropyl)-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 5031823
N-ethoxy-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 4254835
N-benzhydryl-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 1199559
2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N,N-dipropyl-1,3-thiazole-4-carboxamide
CID 1199565
N-benzyl-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3440704
2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 1200433
2-[[(2-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 4091336
2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 1032218
N-benzyl-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole-4-carboxamide
CID 46003395
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42779209
2-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 1199695

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide (CID 1199589) is 2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide is CC(C)N(Cc1nc(C(=O)NCc2cccc(C(F)(F)F)c2)cs1)C(=O)Nc1ccccc1F.
What is the InChIKey of 2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is HQHLVMVUCMECJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O2S/c1-14(2)31(22(33)30-18-9-4-3-8-17(18)24)12-20-29-19(13-34-20)21(32)28-11-15-6-5-7-16(10-15)23(25,26)27/h3-10,13-14H,11-12H2,1-2H3,(H,28,32)(H,30,33).
What are the key properties of 2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?
2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 494.51 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 1199589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).