(3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide

C30H31F3N4O3 — CID 58715023

IUPAC(3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1Cc2ccccc2CN1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C30H31F3N4O3/c31-30(32,33)40-26-12-10-24(11-13-26)35-29(39)37-20-23-9-5-4-8-22(23)18-27(37)28(38)34-25-14-16-36(17-15-25)19-21-6-2-1-3-7-21/h1-13,25,27H,14-20H2,(H,34,38)(H,35,39)/t27-/m0/s1
InChIKeyUDLIUJRCTALXDP-MHZLTWQESA-N
MW552.60 g/mol
LogP5.32
Rot. Bonds6

About (3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide

(3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide (PubChem CID 58715023) has the molecular formula C30H31F3N4O3 and a molecular weight of 552.60 g/mol. Its IUPAC name is (3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide
PubChem CID58715023
Molecular FormulaC30H31F3N4O3
Molecular Weight552.60 g/mol
Exact Mass552.23
IUPAC Name(3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1Cc2ccccc2CN1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C30H31F3N4O3/c31-30(32,33)40-26-12-10-24(11-13-26)35-29(39)37-20-23-9-5-4-8-22(23)18-27(37)28(38)34-25-14-16-36(17-15-25)19-21-6-2-1-3-7-21/h1-13,25,27H,14-20H2,(H,34,38)(H,35,39)/t27-/m0/s1
InChIKeyUDLIUJRCTALXDP-MHZLTWQESA-N
XLogP5.32
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide?
The IUPAC name of (3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide (CID 58715023) is (3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide.
What is the SMILES notation for (3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide?
The canonical SMILES for (3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide is O=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1Cc2ccccc2CN1C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide?
The InChIKey is UDLIUJRCTALXDP-MHZLTWQESA-N. The full InChI is InChI=1S/C30H31F3N4O3/c31-30(32,33)40-26-12-10-24(11-13-26)35-29(39)37-20-23-9-5-4-8-22(23)18-27(37)28(38)34-25-14-16-36(17-15-25)19-21-6-2-1-3-7-21/h1-13,25,27H,14-20H2,(H,34,38)(H,35,39)/t27-/m0/s1.
What are the key properties of (3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide?
(3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide has a molecular weight of 552.60 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-N-(1-benzylpiperidin-4-yl)-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide is sourced from PubChem (CID 58715023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).