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

C23H23F3N4O — CID 118940326

IUPACN-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cn[nH]c1)c1ccc(CN2CCc3c(cccc3C(F)(F)F)C2)cc1
InChIInChI=1S/C23H23F3N4O/c1-15(29-22(31)19-11-27-28-12-19)17-7-5-16(6-8-17)13-30-10-9-20-18(14-30)3-2-4-21(20)23(24,25)26/h2-8,11-12,15H,9-10,13-14H2,1H3,(H,27,28)(H,29,31)/t15-/m0/s1
InChIKeyVVTRMERKWHMMTA-HNNXBMFYSA-N
MW428.46 g/mol
LogP4.48
Rot. Bonds5

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

N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide (PubChem CID 118940326) has the molecular formula C23H23F3N4O and a molecular weight of 428.46 g/mol. Its IUPAC name is N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide
PubChem CID118940326
Molecular FormulaC23H23F3N4O
Molecular Weight428.46 g/mol
Exact Mass428.18
IUPAC NameN-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cn[nH]c1)c1ccc(CN2CCc3c(cccc3C(F)(F)F)C2)cc1
InChIInChI=1S/C23H23F3N4O/c1-15(29-22(31)19-11-27-28-12-19)17-7-5-16(6-8-17)13-30-10-9-20-18(14-30)3-2-4-21(20)23(24,25)26/h2-8,11-12,15H,9-10,13-14H2,1H3,(H,27,28)(H,29,31)/t15-/m0/s1
InChIKeyVVTRMERKWHMMTA-HNNXBMFYSA-N
XLogP4.48
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide (CID 118940326) is N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide is C[C@H](NC(=O)c1cn[nH]c1)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]-1H-pyrazole-4-carboxamide?
The InChIKey is VVTRMERKWHMMTA-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23F3N4O/c1-15(29-22(31)19-11-27-28-12-19)17-7-5-16(6-8-17)13-30-10-9-20-18(14-30)3-2-4-21(20)23(24,25)26/h2-8,11-12,15H,9-10,13-14H2,1H3,(H,27,28)(H,29,31)/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]-1H-pyrazole-4-carboxamide?
N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide has a molecular weight of 428.46 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 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]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 118940326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).