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

C30H26F6N2O3 — CID 23863796

IUPAC(3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxamide
SMILESC[C@]1(C(=O)NC2CC2)c2ccccc2C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C30H26F6N2O3/c1-28(27(41)37-22-10-11-22)24-5-3-2-4-23(24)26(40)38(25(28)19-8-6-17(16-39)7-9-19)15-18-12-20(29(31,32)33)14-21(13-18)30(34,35)36/h2-9,12-14,22,25,39H,10-11,15-16H2,1H3,(H,37,41)/t25-,28-/m0/s1
InChIKeyBBXLJGIKTNYPMH-LSYYVWMOSA-N
MW576.54 g/mol
LogP6.15
Rot. Bonds6

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

(3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxamide (PubChem CID 23863796) has the molecular formula C30H26F6N2O3 and a molecular weight of 576.54 g/mol. Its IUPAC name is (3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxamide
PubChem CID23863796
Molecular FormulaC30H26F6N2O3
Molecular Weight576.54 g/mol
Exact Mass576.18
IUPAC Name(3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxamide
SMILESC[C@]1(C(=O)NC2CC2)c2ccccc2C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C30H26F6N2O3/c1-28(27(41)37-22-10-11-22)24-5-3-2-4-23(24)26(40)38(25(28)19-8-6-17(16-39)7-9-19)15-18-12-20(29(31,32)33)14-21(13-18)30(34,35)36/h2-9,12-14,22,25,39H,10-11,15-16H2,1H3,(H,37,41)/t25-,28-/m0/s1
InChIKeyBBXLJGIKTNYPMH-LSYYVWMOSA-N
XLogP6.15
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.54
LogP ≤ 56.15
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]-N-cyclopropyl-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxamide (CID 23863796) is (3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxamide is C[C@]1(C(=O)NC2CC2)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]-N-cyclopropyl-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxamide?
The InChIKey is BBXLJGIKTNYPMH-LSYYVWMOSA-N. The full InChI is InChI=1S/C30H26F6N2O3/c1-28(27(41)37-22-10-11-22)24-5-3-2-4-23(24)26(40)38(25(28)19-8-6-17(16-39)7-9-19)15-18-12-20(29(31,32)33)14-21(13-18)30(34,35)36/h2-9,12-14,22,25,39H,10-11,15-16H2,1H3,(H,37,41)/t25-,28-/m0/s1.
What are the key properties of (3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxamide?
(3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxamide has a molecular weight of 576.54 g/mol, XLogP of 6.15, 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]-N-cyclopropyl-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxamide is sourced from PubChem (CID 23863796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).