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

C30H28F6N2O3 — CID 23777663

IUPAC(3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-N-propan-2-yl-3H-isoquinoline-4-carboxamide
SMILESCC(C)NC(=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/C30H28F6N2O3/c1-17(2)37-27(41)28(3)24-7-5-4-6-23(24)26(40)38(25(28)20-10-8-18(16-39)9-11-20)15-19-12-21(29(31,32)33)14-22(13-19)30(34,35)36/h4-14,17,25,39H,15-16H2,1-3H3,(H,37,41)/t25-,28-/m0/s1
InChIKeyIJJUWLYRPGBOFP-LSYYVWMOSA-N
MW578.55 g/mol
LogP6.40
Rot. Bonds6

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

(3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-N-propan-2-yl-3H-isoquinoline-4-carboxamide (PubChem CID 23777663) has the molecular formula C30H28F6N2O3 and a molecular weight of 578.55 g/mol. Its IUPAC name is (3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-N-propan-2-yl-3H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-N-propan-2-yl-3H-isoquinoline-4-carboxamide
PubChem CID23777663
Molecular FormulaC30H28F6N2O3
Molecular Weight578.55 g/mol
Exact Mass578.20
IUPAC Name(3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-N-propan-2-yl-3H-isoquinoline-4-carboxamide
SMILESCC(C)NC(=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/C30H28F6N2O3/c1-17(2)37-27(41)28(3)24-7-5-4-6-23(24)26(40)38(25(28)20-10-8-18(16-39)9-11-20)15-19-12-21(29(31,32)33)14-22(13-19)30(34,35)36/h4-14,17,25,39H,15-16H2,1-3H3,(H,37,41)/t25-,28-/m0/s1
InChIKeyIJJUWLYRPGBOFP-LSYYVWMOSA-N
XLogP6.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.55
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-N-propan-2-yl-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]-4-methyl-1-oxo-N-propan-2-yl-3H-isoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-N-propan-2-yl-3H-isoquinoline-4-carboxamide (CID 23777663) is (3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-N-propan-2-yl-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-1-oxo-N-propan-2-yl-3H-isoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-N-propan-2-yl-3H-isoquinoline-4-carboxamide is CC(C)NC(=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-1-oxo-N-propan-2-yl-3H-isoquinoline-4-carboxamide?
The InChIKey is IJJUWLYRPGBOFP-LSYYVWMOSA-N. The full InChI is InChI=1S/C30H28F6N2O3/c1-17(2)37-27(41)28(3)24-7-5-4-6-23(24)26(40)38(25(28)20-10-8-18(16-39)9-11-20)15-19-12-21(29(31,32)33)14-22(13-19)30(34,35)36/h4-14,17,25,39H,15-16H2,1-3H3,(H,37,41)/t25-,28-/m0/s1.
What are the key properties of (3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-N-propan-2-yl-3H-isoquinoline-4-carboxamide?
(3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-N-propan-2-yl-3H-isoquinoline-4-carboxamide has a molecular weight of 578.55 g/mol, XLogP of 6.40, 6 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-1-oxo-N-propan-2-yl-3H-isoquinoline-4-carboxamide is sourced from PubChem (CID 23777663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).