(3S)-2-[(3-chlorophenyl)methyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid

C32H29ClF3N5O3 — CID 162060301

IUPAC(3S)-2-[(3-chlorophenyl)methyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(Cn2cncc2CCNC(=O)[C@@H]2Cc3ccccc3CN2Cc2cccc(Cl)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H28ClN5O.C2HF3O2/c31-27-7-3-4-24(14-27)19-35-20-26-6-2-1-5-25(26)15-29(35)30(37)34-13-12-28-17-33-21-36(28)18-23-10-8-22(16-32)9-11-23;3-2(4,5)1(6)7/h1-11,14,17,21,29H,12-13,15,18-20H2,(H,34,37);(H,6,7)/t29-;/m0./s1
InChIKeyYZSYKEBUXSDLJB-JMAPEOGHSA-N
MW624.06 g/mol
LogP5.38
Rot. Bonds8

About (3S)-2-[(3-chlorophenyl)methyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid

(3S)-2-[(3-chlorophenyl)methyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 162060301) has the molecular formula C32H29ClF3N5O3 and a molecular weight of 624.06 g/mol. Its IUPAC name is (3S)-2-[(3-chlorophenyl)methyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-2-[(3-chlorophenyl)methyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID162060301
Molecular FormulaC32H29ClF3N5O3
Molecular Weight624.06 g/mol
Exact Mass623.19
IUPAC Name(3S)-2-[(3-chlorophenyl)methyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(Cn2cncc2CCNC(=O)[C@@H]2Cc3ccccc3CN2Cc2cccc(Cl)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H28ClN5O.C2HF3O2/c31-27-7-3-4-24(14-27)19-35-20-26-6-2-1-5-25(26)15-29(35)30(37)34-13-12-28-17-33-21-36(28)18-23-10-8-22(16-32)9-11-23;3-2(4,5)1(6)7/h1-11,14,17,21,29H,12-13,15,18-20H2,(H,34,37);(H,6,7)/t29-;/m0./s1
InChIKeyYZSYKEBUXSDLJB-JMAPEOGHSA-N
XLogP5.38
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.06
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-2-[(3-chlorophenyl)methyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(3-chlorophenyl)methyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-2-[(3-chlorophenyl)methyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid (CID 162060301) is (3S)-2-[(3-chlorophenyl)methyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-2-[(3-chlorophenyl)methyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-2-[(3-chlorophenyl)methyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid is N#Cc1ccc(Cn2cncc2CCNC(=O)[C@@H]2Cc3ccccc3CN2Cc2cccc(Cl)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-2-[(3-chlorophenyl)methyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is YZSYKEBUXSDLJB-JMAPEOGHSA-N. The full InChI is InChI=1S/C30H28ClN5O.C2HF3O2/c31-27-7-3-4-24(14-27)19-35-20-26-6-2-1-5-25(26)15-29(35)30(37)34-13-12-28-17-33-21-36(28)18-23-10-8-22(16-32)9-11-23;3-2(4,5)1(6)7/h1-11,14,17,21,29H,12-13,15,18-20H2,(H,34,37);(H,6,7)/t29-;/m0./s1.
What are the key properties of (3S)-2-[(3-chlorophenyl)methyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
(3S)-2-[(3-chlorophenyl)methyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 624.06 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(3-chlorophenyl)methyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162060301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).