(3R)-N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid

C37H40ClF3N4O4 — CID 162324831

IUPAC(3R)-N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H](C=C1CCN(c2ccccc2CN2CCCC2=O)CC1)Cc1ccc(Cl)cc1)[C@H]1Cc2ccccc2CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C35H39ClN4O2.C2HF3O2/c36-30-13-11-25(12-14-30)20-31(38-35(42)32-22-27-6-1-2-7-28(27)23-37-32)21-26-15-18-39(19-16-26)33-9-4-3-8-29(33)24-40-17-5-10-34(40)41;3-2(4,5)1(6)7/h1-4,6-9,11-14,21,31-32,37H,5,10,15-20,22-24H2,(H,38,42);(H,6,7)/t31-,32-;/m1./s1
InChIKeyWZDRAKDKXBNQET-JOVGIXRXSA-N
MW697.20 g/mol
LogP6.06
Rot. Bonds8

About (3R)-N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid

(3R)-N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 162324831) has the molecular formula C37H40ClF3N4O4 and a molecular weight of 697.20 g/mol. Its IUPAC name is (3R)-N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R)-N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID162324831
Molecular FormulaC37H40ClF3N4O4
Molecular Weight697.20 g/mol
Exact Mass696.27
IUPAC Name(3R)-N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H](C=C1CCN(c2ccccc2CN2CCCC2=O)CC1)Cc1ccc(Cl)cc1)[C@H]1Cc2ccccc2CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C35H39ClN4O2.C2HF3O2/c36-30-13-11-25(12-14-30)20-31(38-35(42)32-22-27-6-1-2-7-28(27)23-37-32)21-26-15-18-39(19-16-26)33-9-4-3-8-29(33)24-40-17-5-10-34(40)41;3-2(4,5)1(6)7/h1-4,6-9,11-14,21,31-32,37H,5,10,15-20,22-24H2,(H,38,42);(H,6,7)/t31-,32-;/m1./s1
InChIKeyWZDRAKDKXBNQET-JOVGIXRXSA-N
XLogP6.06
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.20
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R)-N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid (CID 162324831) is (3R)-N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R)-N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R)-N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(N[C@@H](C=C1CCN(c2ccccc2CN2CCCC2=O)CC1)Cc1ccc(Cl)cc1)[C@H]1Cc2ccccc2CN1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R)-N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WZDRAKDKXBNQET-JOVGIXRXSA-N. The full InChI is InChI=1S/C35H39ClN4O2.C2HF3O2/c36-30-13-11-25(12-14-30)20-31(38-35(42)32-22-27-6-1-2-7-28(27)23-37-32)21-26-15-18-39(19-16-26)33-9-4-3-8-29(33)24-40-17-5-10-34(40)41;3-2(4,5)1(6)7/h1-4,6-9,11-14,21,31-32,37H,5,10,15-20,22-24H2,(H,38,42);(H,6,7)/t31-,32-;/m1./s1.
What are the key properties of (3R)-N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
(3R)-N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 697.20 g/mol, XLogP of 6.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162324831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).