N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide

C23H22F3N3OS — CID 118940323

IUPACN-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cncs1)c1ccc(CN2CCc3c(cccc3C(F)(F)F)C2)cc1
InChIInChI=1S/C23H22F3N3OS/c1-15(28-22(30)21-11-27-14-31-21)17-7-5-16(6-8-17)12-29-10-9-19-18(13-29)3-2-4-20(19)23(24,25)26/h2-8,11,14-15H,9-10,12-13H2,1H3,(H,28,30)/t15-/m0/s1
InChIKeyYYGQOAXWIOAVAP-HNNXBMFYSA-N
MW445.51 g/mol
LogP5.21
Rot. Bonds5

About N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide

N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 118940323) has the molecular formula C23H22F3N3OS and a molecular weight of 445.51 g/mol. Its IUPAC name is N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID118940323
Molecular FormulaC23H22F3N3OS
Molecular Weight445.51 g/mol
Exact Mass445.14
IUPAC NameN-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cncs1)c1ccc(CN2CCc3c(cccc3C(F)(F)F)C2)cc1
InChIInChI=1S/C23H22F3N3OS/c1-15(28-22(30)21-11-27-14-31-21)17-7-5-16(6-8-17)12-29-10-9-19-18(13-29)3-2-4-20(19)23(24,25)26/h2-8,11,14-15H,9-10,12-13H2,1H3,(H,28,30)/t15-/m0/s1
InChIKeyYYGQOAXWIOAVAP-HNNXBMFYSA-N
XLogP5.21
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide (CID 118940323) is N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide is C[C@H](NC(=O)c1cncs1)c1ccc(CN2CCc3c(cccc3C(F)(F)F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is YYGQOAXWIOAVAP-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22F3N3OS/c1-15(28-22(30)21-11-27-14-31-21)17-7-5-16(6-8-17)12-29-10-9-19-18(13-29)3-2-4-20(19)23(24,25)26/h2-8,11,14-15H,9-10,12-13H2,1H3,(H,28,30)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide?
N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 445.51 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118940323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).