(3S)-2-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H20F6N2O2 — CID 52937273

IUPAC(3S)-2-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F6N2O2/c1-13(31)30-12-16-6-4-3-5-15(16)9-19(30)20(32)29(2)11-14-7-17(21(23,24)25)10-18(8-14)22(26,27)28/h3-8,10,19H,9,11-12H2,1-2H3/t19-/m0/s1
InChIKeyIQGQQMKTQGVWKG-IBGZPJMESA-N
MW458.40 g/mol
LogP4.66
Rot. Bonds3

About (3S)-2-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 52937273) has the molecular formula C22H20F6N2O2 and a molecular weight of 458.40 g/mol. Its IUPAC name is (3S)-2-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID52937273
Molecular FormulaC22H20F6N2O2
Molecular Weight458.40 g/mol
Exact Mass458.14
IUPAC Name(3S)-2-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F6N2O2/c1-13(31)30-12-16-6-4-3-5-15(16)9-19(30)20(32)29(2)11-14-7-17(21(23,24)25)10-18(8-14)22(26,27)28/h3-8,10,19H,9,11-12H2,1-2H3/t19-/m0/s1
InChIKeyIQGQQMKTQGVWKG-IBGZPJMESA-N
XLogP4.66
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 52937273) is (3S)-2-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3S)-2-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is IQGQQMKTQGVWKG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20F6N2O2/c1-13(31)30-12-16-6-4-3-5-15(16)9-19(30)20(32)29(2)11-14-7-17(21(23,24)25)10-18(8-14)22(26,27)28/h3-8,10,19H,9,11-12H2,1-2H3/t19-/m0/s1.
What are the key properties of (3S)-2-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 458.40 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 52937273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).