(3S,4R)-N-benzyl-3-[4-(hydroxymethyl)cyclohexyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide

C32H33F3N2O4 — CID 126619332

IUPAC(3S,4R)-N-benzyl-3-[4-(hydroxymethyl)cyclohexyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1c2ccccc2C(=O)N(Cc2ccc(OC(F)(F)F)cc2)[C@H]1C1CCC(CO)CC1
InChIInChI=1S/C32H33F3N2O4/c33-32(34,35)41-25-16-12-22(13-17-25)19-37-29(24-14-10-23(20-38)11-15-24)28(26-8-4-5-9-27(26)31(37)40)30(39)36-18-21-6-2-1-3-7-21/h1-9,12-13,16-17,23-24,28-29,38H,10-11,14-15,18-20H2,(H,36,39)/t23?,24?,28-,29+/m1/s1
InChIKeyMMAGRWLNDVQKHR-NALOUDFUSA-N
MW566.62 g/mol
LogP5.81
Rot. Bonds8

About (3S,4R)-N-benzyl-3-[4-(hydroxymethyl)cyclohexyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide

(3S,4R)-N-benzyl-3-[4-(hydroxymethyl)cyclohexyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 126619332) has the molecular formula C32H33F3N2O4 and a molecular weight of 566.62 g/mol. Its IUPAC name is (3S,4R)-N-benzyl-3-[4-(hydroxymethyl)cyclohexyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-benzyl-3-[4-(hydroxymethyl)cyclohexyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID126619332
Molecular FormulaC32H33F3N2O4
Molecular Weight566.62 g/mol
Exact Mass566.24
IUPAC Name(3S,4R)-N-benzyl-3-[4-(hydroxymethyl)cyclohexyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1c2ccccc2C(=O)N(Cc2ccc(OC(F)(F)F)cc2)[C@H]1C1CCC(CO)CC1
InChIInChI=1S/C32H33F3N2O4/c33-32(34,35)41-25-16-12-22(13-17-25)19-37-29(24-14-10-23(20-38)11-15-24)28(26-8-4-5-9-27(26)31(37)40)30(39)36-18-21-6-2-1-3-7-21/h1-9,12-13,16-17,23-24,28-29,38H,10-11,14-15,18-20H2,(H,36,39)/t23?,24?,28-,29+/m1/s1
InChIKeyMMAGRWLNDVQKHR-NALOUDFUSA-N
XLogP5.81
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.62
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-benzyl-3-[4-(hydroxymethyl)cyclohexyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4R)-N-benzyl-3-[4-(hydroxymethyl)cyclohexyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide (CID 126619332) is (3S,4R)-N-benzyl-3-[4-(hydroxymethyl)cyclohexyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4R)-N-benzyl-3-[4-(hydroxymethyl)cyclohexyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4R)-N-benzyl-3-[4-(hydroxymethyl)cyclohexyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide is O=C(NCc1ccccc1)[C@@H]1c2ccccc2C(=O)N(Cc2ccc(OC(F)(F)F)cc2)[C@H]1C1CCC(CO)CC1.
What is the InChIKey of (3S,4R)-N-benzyl-3-[4-(hydroxymethyl)cyclohexyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is MMAGRWLNDVQKHR-NALOUDFUSA-N. The full InChI is InChI=1S/C32H33F3N2O4/c33-32(34,35)41-25-16-12-22(13-17-25)19-37-29(24-14-10-23(20-38)11-15-24)28(26-8-4-5-9-27(26)31(37)40)30(39)36-18-21-6-2-1-3-7-21/h1-9,12-13,16-17,23-24,28-29,38H,10-11,14-15,18-20H2,(H,36,39)/t23?,24?,28-,29+/m1/s1.
What are the key properties of (3S,4R)-N-benzyl-3-[4-(hydroxymethyl)cyclohexyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4R)-N-benzyl-3-[4-(hydroxymethyl)cyclohexyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 566.62 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-benzyl-3-[4-(hydroxymethyl)cyclohexyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 126619332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).