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

C23H25F3N2O — CID 118940325

IUPACN-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]cyclopropanecarboxamide
SMILESC[C@H](NC(=O)C1CC1)c1ccc(CN2CCc3c(cccc3C(F)(F)F)C2)cc1
InChIInChI=1S/C23H25F3N2O/c1-15(27-22(29)18-9-10-18)17-7-5-16(6-8-17)13-28-12-11-20-19(14-28)3-2-4-21(20)23(24,25)26/h2-8,15,18H,9-14H2,1H3,(H,27,29)/t15-/m0/s1
InChIKeyIDQMKMDRELUJBL-HNNXBMFYSA-N
MW402.46 g/mol
LogP4.85
Rot. Bonds5

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

N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]cyclopropanecarboxamide (PubChem CID 118940325) has the molecular formula C23H25F3N2O and a molecular weight of 402.46 g/mol. Its IUPAC name is N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]cyclopropanecarboxamide
PubChem CID118940325
Molecular FormulaC23H25F3N2O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC NameN-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]cyclopropanecarboxamide
SMILESC[C@H](NC(=O)C1CC1)c1ccc(CN2CCc3c(cccc3C(F)(F)F)C2)cc1
InChIInChI=1S/C23H25F3N2O/c1-15(27-22(29)18-9-10-18)17-7-5-16(6-8-17)13-28-12-11-20-19(14-28)3-2-4-21(20)23(24,25)26/h2-8,15,18H,9-14H2,1H3,(H,27,29)/t15-/m0/s1
InChIKeyIDQMKMDRELUJBL-HNNXBMFYSA-N
XLogP4.85
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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]cyclopropanecarboxamide?
The IUPAC name of N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]cyclopropanecarboxamide (CID 118940325) is N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]cyclopropanecarboxamide is C[C@H](NC(=O)C1CC1)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]cyclopropanecarboxamide?
The InChIKey is IDQMKMDRELUJBL-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25F3N2O/c1-15(27-22(29)18-9-10-18)17-7-5-16(6-8-17)13-28-12-11-20-19(14-28)3-2-4-21(20)23(24,25)26/h2-8,15,18H,9-14H2,1H3,(H,27,29)/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]cyclopropanecarboxamide?
N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]cyclopropanecarboxamide has a molecular weight of 402.46 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 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]cyclopropanecarboxamide is sourced from PubChem (CID 118940325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).