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

C31H30F6N2O3 — CID 23747939

IUPAC(3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-N-(2-methylpropyl)-1-oxo-3H-isoquinoline-4-carboxamide
SMILESCC(C)CNC(=O)[C@@]1(C)c2ccccc2C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C31H30F6N2O3/c1-18(2)15-38-28(42)29(3)25-7-5-4-6-24(25)27(41)39(26(29)21-10-8-19(17-40)9-11-21)16-20-12-22(30(32,33)34)14-23(13-20)31(35,36)37/h4-14,18,26,40H,15-17H2,1-3H3,(H,38,42)/t26-,29-/m0/s1
InChIKeyMXDVCOSYROLZAF-WNJJXGMVSA-N
MW592.58 g/mol
LogP6.64
Rot. Bonds7

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

(3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-N-(2-methylpropyl)-1-oxo-3H-isoquinoline-4-carboxamide (PubChem CID 23747939) has the molecular formula C31H30F6N2O3 and a molecular weight of 592.58 g/mol. Its IUPAC name is (3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-N-(2-methylpropyl)-1-oxo-3H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-N-(2-methylpropyl)-1-oxo-3H-isoquinoline-4-carboxamide
PubChem CID23747939
Molecular FormulaC31H30F6N2O3
Molecular Weight592.58 g/mol
Exact Mass592.22
IUPAC Name(3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-N-(2-methylpropyl)-1-oxo-3H-isoquinoline-4-carboxamide
SMILESCC(C)CNC(=O)[C@@]1(C)c2ccccc2C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C31H30F6N2O3/c1-18(2)15-38-28(42)29(3)25-7-5-4-6-24(25)27(41)39(26(29)21-10-8-19(17-40)9-11-21)16-20-12-22(30(32,33)34)14-23(13-20)31(35,36)37/h4-14,18,26,40H,15-17H2,1-3H3,(H,38,42)/t26-,29-/m0/s1
InChIKeyMXDVCOSYROLZAF-WNJJXGMVSA-N
XLogP6.64
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.58
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-N-(2-methylpropyl)-1-oxo-3H-isoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-N-(2-methylpropyl)-1-oxo-3H-isoquinoline-4-carboxamide (CID 23747939) is (3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-N-(2-methylpropyl)-1-oxo-3H-isoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-N-(2-methylpropyl)-1-oxo-3H-isoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-N-(2-methylpropyl)-1-oxo-3H-isoquinoline-4-carboxamide is CC(C)CNC(=O)[C@@]1(C)c2ccccc2C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(CO)cc1.
What is the InChIKey of (3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-N-(2-methylpropyl)-1-oxo-3H-isoquinoline-4-carboxamide?
The InChIKey is MXDVCOSYROLZAF-WNJJXGMVSA-N. The full InChI is InChI=1S/C31H30F6N2O3/c1-18(2)15-38-28(42)29(3)25-7-5-4-6-24(25)27(41)39(26(29)21-10-8-19(17-40)9-11-21)16-20-12-22(30(32,33)34)14-23(13-20)31(35,36)37/h4-14,18,26,40H,15-17H2,1-3H3,(H,38,42)/t26-,29-/m0/s1.
What are the key properties of (3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-N-(2-methylpropyl)-1-oxo-3H-isoquinoline-4-carboxamide?
(3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-N-(2-methylpropyl)-1-oxo-3H-isoquinoline-4-carboxamide has a molecular weight of 592.58 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-N-(2-methylpropyl)-1-oxo-3H-isoquinoline-4-carboxamide is sourced from PubChem (CID 23747939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).