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

C36H32F6N2O4 — CID 23747940

IUPAC(3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@]2(C)c3ccccc3C(=O)N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H]2c2ccc(CO)cc2)cc1
InChIInChI=1S/C36H32F6N2O4/c1-34(33(47)43-16-15-22-9-13-28(48-2)14-10-22)30-6-4-3-5-29(30)32(46)44(31(34)25-11-7-23(21-45)8-12-25)20-24-17-26(35(37,38)39)19-27(18-24)36(40,41)42/h3-14,17-19,31,45H,15-16,20-21H2,1-2H3,(H,43,47)/t31-,34-/m0/s1
InChIKeyVZEBHSVJWKKDHG-VBTAUBHQSA-N
MW670.65 g/mol
LogP7.24
Rot. Bonds9

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

(3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxamide (PubChem CID 23747940) has the molecular formula C36H32F6N2O4 and a molecular weight of 670.65 g/mol. Its IUPAC name is (3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxamide
PubChem CID23747940
Molecular FormulaC36H32F6N2O4
Molecular Weight670.65 g/mol
Exact Mass670.23
IUPAC Name(3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@]2(C)c3ccccc3C(=O)N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H]2c2ccc(CO)cc2)cc1
InChIInChI=1S/C36H32F6N2O4/c1-34(33(47)43-16-15-22-9-13-28(48-2)14-10-22)30-6-4-3-5-29(30)32(46)44(31(34)25-11-7-23(21-45)8-12-25)20-24-17-26(35(37,38)39)19-27(18-24)36(40,41)42/h3-14,17-19,31,45H,15-16,20-21H2,1-2H3,(H,43,47)/t31-,34-/m0/s1
InChIKeyVZEBHSVJWKKDHG-VBTAUBHQSA-N
XLogP7.24
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.65
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxamide with MolForge

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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]-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxamide (CID 23747940) is (3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-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]-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxamide is COc1ccc(CCNC(=O)[C@@]2(C)c3ccccc3C(=O)N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H]2c2ccc(CO)cc2)cc1.
What is the InChIKey of (3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxamide?
The InChIKey is VZEBHSVJWKKDHG-VBTAUBHQSA-N. The full InChI is InChI=1S/C36H32F6N2O4/c1-34(33(47)43-16-15-22-9-13-28(48-2)14-10-22)30-6-4-3-5-29(30)32(46)44(31(34)25-11-7-23(21-45)8-12-25)20-24-17-26(35(37,38)39)19-27(18-24)36(40,41)42/h3-14,17-19,31,45H,15-16,20-21H2,1-2H3,(H,43,47)/t31-,34-/m0/s1.
What are the key properties of (3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxamide?
(3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxamide has a molecular weight of 670.65 g/mol, XLogP of 7.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 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]-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxamide is sourced from PubChem (CID 23747940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).