N-(3-cyanophenyl)-2-[3-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

C30H28F3N5O4 — CID 66654833

IUPACN-(3-cyanophenyl)-2-[3-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(NC(=O)N2CCCC2c2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H27N5O2.C2HF3O2/c29-17-19-4-1-7-24(14-19)32-28(35)33-13-3-8-26(33)21-5-2-6-22(15-21)27(34)31-25-10-9-20-11-12-30-18-23(20)16-25;3-2(4,5)1(6)7/h1-2,4-7,9-10,14-16,26,30H,3,8,11-13,18H2,(H,31,34)(H,32,35);(H,6,7)
InChIKeyPDSFXKHCGCTRSK-UHFFFAOYSA-N
MW579.58 g/mol
LogP5.46
Rot. Bonds4

About N-(3-cyanophenyl)-2-[3-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

N-(3-cyanophenyl)-2-[3-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66654833) has the molecular formula C30H28F3N5O4 and a molecular weight of 579.58 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-[3-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-[3-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID66654833
Molecular FormulaC30H28F3N5O4
Molecular Weight579.58 g/mol
Exact Mass579.21
IUPAC NameN-(3-cyanophenyl)-2-[3-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(NC(=O)N2CCCC2c2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H27N5O2.C2HF3O2/c29-17-19-4-1-7-24(14-19)32-28(35)33-13-3-8-26(33)21-5-2-6-22(15-21)27(34)31-25-10-9-20-11-12-30-18-23(20)16-25;3-2(4,5)1(6)7/h1-2,4-7,9-10,14-16,26,30H,3,8,11-13,18H2,(H,31,34)(H,32,35);(H,6,7)
InChIKeyPDSFXKHCGCTRSK-UHFFFAOYSA-N
XLogP5.46
TPSA134.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.58
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid
CID 66655726
N-(3-cyanophenyl)-2-[3-[(3,4-diethylphenyl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
CID 123545889
3-[(2R)-1-[(4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]benzoic acid
CID 66653144
(2S)-N-(3-cyanophenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
CID 56598843
3-cyano-N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzamide
CID 69182070
N-(3-cyanophenyl)-2-[3-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
CID 123451481
(2R)-2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide
CID 88591178
2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide
CID 56597901
3-cyano-N-(2,3-dihydro-1H-inden-5-yl)benzamide
CID 2635737
(2S)-2-(3-methylphenyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51856238
4-cyano-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 121005559
N-(4-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 146095182

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-[3-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3-cyanophenyl)-2-[3-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 66654833) is N-(3-cyanophenyl)-2-[3-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(3-cyanophenyl)-2-[3-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3-cyanophenyl)-2-[3-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is N#Cc1cccc(NC(=O)N2CCCC2c2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3-cyanophenyl)-2-[3-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PDSFXKHCGCTRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2.C2HF3O2/c29-17-19-4-1-7-24(14-19)32-28(35)33-13-3-8-26(33)21-5-2-6-22(15-21)27(34)31-25-10-9-20-11-12-30-18-23(20)16-25;3-2(4,5)1(6)7/h1-2,4-7,9-10,14-16,26,30H,3,8,11-13,18H2,(H,31,34)(H,32,35);(H,6,7).
What are the key properties of N-(3-cyanophenyl)-2-[3-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
N-(3-cyanophenyl)-2-[3-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 579.58 g/mol, XLogP of 5.46, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-[3-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66654833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).