N-[3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]phenyl]-2,2,2-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide

C30H30F3N3O4 — CID 87091824

IUPACN-[3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]phenyl]-2,2,2-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide
SMILESCOc1ccc(C(=O)N2CCCC2c2cccc(N(C(=O)C(F)(F)F)c3ccc4c(c3)CNCC4)c2)cc1OC
InChIInChI=1S/C30H30F3N3O4/c1-39-26-11-9-21(17-27(26)40-2)28(37)35-14-4-7-25(35)20-5-3-6-23(15-20)36(29(38)30(31,32)33)24-10-8-19-12-13-34-18-22(19)16-24/h3,5-6,8-11,15-17,25,34H,4,7,12-14,18H2,1-2H3
InChIKeyJNROEZAGSIJCAW-UHFFFAOYSA-N
MW553.58 g/mol
LogP5.55
Rot. Bonds6

About N-[3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]phenyl]-2,2,2-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide

N-[3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]phenyl]-2,2,2-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide (PubChem CID 87091824) has the molecular formula C30H30F3N3O4 and a molecular weight of 553.58 g/mol. Its IUPAC name is N-[3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]phenyl]-2,2,2-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide.

Molecular Properties

Compound NameN-[3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]phenyl]-2,2,2-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide
PubChem CID87091824
Molecular FormulaC30H30F3N3O4
Molecular Weight553.58 g/mol
Exact Mass553.22
IUPAC NameN-[3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]phenyl]-2,2,2-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide
SMILESCOc1ccc(C(=O)N2CCCC2c2cccc(N(C(=O)C(F)(F)F)c3ccc4c(c3)CNCC4)c2)cc1OC
InChIInChI=1S/C30H30F3N3O4/c1-39-26-11-9-21(17-27(26)40-2)28(37)35-14-4-7-25(35)20-5-3-6-23(15-20)36(29(38)30(31,32)33)24-10-8-19-12-13-34-18-22(19)16-24/h3,5-6,8-11,15-17,25,34H,4,7,12-14,18H2,1-2H3
InChIKeyJNROEZAGSIJCAW-UHFFFAOYSA-N
XLogP5.55
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.58
LogP ≤ 55.55
H-Bond Donors ≤ 51
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
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 42936298
[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 92614119
(3,4-dimethoxyphenyl)-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 51856046
(3,4-dimethoxyphenyl)-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636697
(3-chloro-4-hydroxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 42938983
[2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46700033
3-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzoic acid
CID 118879009
5-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 125145135
(2,6-dimethoxyphenyl)-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone
CID 50747261
5-[2-(3-bromophenyl)pyrrolidine-1-carbonyl]-2-methoxy-N,N-dimethylbenzenesulfonamide
CID 55890354

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]phenyl]-2,2,2-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide?
The IUPAC name of N-[3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]phenyl]-2,2,2-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide (CID 87091824) is N-[3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]phenyl]-2,2,2-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide.
What is the SMILES notation for N-[3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]phenyl]-2,2,2-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide?
The canonical SMILES for N-[3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]phenyl]-2,2,2-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide is COc1ccc(C(=O)N2CCCC2c2cccc(N(C(=O)C(F)(F)F)c3ccc4c(c3)CNCC4)c2)cc1OC.
What is the InChIKey of N-[3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]phenyl]-2,2,2-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide?
The InChIKey is JNROEZAGSIJCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O4/c1-39-26-11-9-21(17-27(26)40-2)28(37)35-14-4-7-25(35)20-5-3-6-23(15-20)36(29(38)30(31,32)33)24-10-8-19-12-13-34-18-22(19)16-24/h3,5-6,8-11,15-17,25,34H,4,7,12-14,18H2,1-2H3.
What are the key properties of N-[3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]phenyl]-2,2,2-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide?
N-[3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]phenyl]-2,2,2-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide has a molecular weight of 553.58 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]phenyl]-2,2,2-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide is sourced from PubChem (CID 87091824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).