2-pyridin-2-ylethanamine;2-[2-[[[(1S)-1-[4-(trifluoromethyl)phenyl]ethoxy]carbonylamino]methyl]phenyl]benzoic acid

C31H30F3N3O4 — CID 171931962

IUPAC2-pyridin-2-ylethanamine;2-[2-[[[(1S)-1-[4-(trifluoromethyl)phenyl]ethoxy]carbonylamino]methyl]phenyl]benzoic acid
SMILESC[C@H](OC(=O)NCc1ccccc1-c1ccccc1C(=O)O)c1ccc(C(F)(F)F)cc1.NCCc1ccccn1
InChIInChI=1S/C24H20F3NO4.C7H10N2/c1-15(16-10-12-18(13-11-16)24(25,26)27)32-23(31)28-14-17-6-2-3-7-19(17)20-8-4-5-9-21(20)22(29)30;8-5-4-7-3-1-2-6-9-7/h2-13,15H,14H2,1H3,(H,28,31)(H,29,30);1-3,6H,4-5,8H2/t15-;/m0./s1
InChIKeyOQMBQWOVOCHIIV-RSAXXLAASA-N
MW565.59 g/mol
LogP6.64
Rot. Bonds8

About 2-pyridin-2-ylethanamine;2-[2-[[[(1S)-1-[4-(trifluoromethyl)phenyl]ethoxy]carbonylamino]methyl]phenyl]benzoic acid

2-pyridin-2-ylethanamine;2-[2-[[[(1S)-1-[4-(trifluoromethyl)phenyl]ethoxy]carbonylamino]methyl]phenyl]benzoic acid (PubChem CID 171931962) has the molecular formula C31H30F3N3O4 and a molecular weight of 565.59 g/mol. Its IUPAC name is 2-pyridin-2-ylethanamine;2-[2-[[[(1S)-1-[4-(trifluoromethyl)phenyl]ethoxy]carbonylamino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-pyridin-2-ylethanamine;2-[2-[[[(1S)-1-[4-(trifluoromethyl)phenyl]ethoxy]carbonylamino]methyl]phenyl]benzoic acid
PubChem CID171931962
Molecular FormulaC31H30F3N3O4
Molecular Weight565.59 g/mol
Exact Mass565.22
IUPAC Name2-pyridin-2-ylethanamine;2-[2-[[[(1S)-1-[4-(trifluoromethyl)phenyl]ethoxy]carbonylamino]methyl]phenyl]benzoic acid
SMILESC[C@H](OC(=O)NCc1ccccc1-c1ccccc1C(=O)O)c1ccc(C(F)(F)F)cc1.NCCc1ccccn1
InChIInChI=1S/C24H20F3NO4.C7H10N2/c1-15(16-10-12-18(13-11-16)24(25,26)27)32-23(31)28-14-17-6-2-3-7-19(17)20-8-4-5-9-21(20)22(29)30;8-5-4-7-3-1-2-6-9-7/h2-13,15H,14H2,1H3,(H,28,31)(H,29,30);1-3,6H,4-5,8H2/t15-;/m0./s1
InChIKeyOQMBQWOVOCHIIV-RSAXXLAASA-N
XLogP6.64
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.59
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-pyridin-2-ylethanamine;2-[2-[[[(1S)-1-[4-(trifluoromethyl)phenyl]ethoxy]carbonylamino]methyl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(butoxycarbonylamino)methyl]phenyl]benzoic acid;2-pyridin-2-ylethanamine
CID 172761323
N-(pyridin-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 43195718
[3-pyridin-2-yl-1-[4-(trifluoromethyl)phenyl]propyl]hydrazine
CID 105302330
benzyl N-[[2-[2-[[1-oxo-1-(propan-2-ylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate
CID 22978520
propan-2-yl N-[[2-[2-(phenylcarbamoyl)-3-pyridinyl]phenyl]methyl]carbamate
CID 142144649
(2R)-N-(2-pyridin-2-ylethyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 51943722
(2S)-N-(2-pyridin-2-ylethyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 51943721
benzyl N-[[2-[2-(3-methylbutylcarbamoyl)phenyl]phenyl]methyl]carbamate;benzyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate;benzyl N-[[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]phenyl]methyl]carbamate;butyl N-[[2-[2-(3-methylbutylcarbamoyl)phenyl]phenyl]methyl]carbamate;butyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate;(4-fluorophenyl)methyl N-[[2-[2-[(2-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate;methane;[(1S)-1-phenylbutyl] N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate;4,4,4-trifluorobutyl N-[[2-[2-[(2-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate
CID 159285461
ethane;2-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 142112887
2-(2-pyridin-2-ylethyl)benzoic acid;hydrochloride
CID 45075115
2-(2-ethylphenyl)-N-(2-pyridin-2-ylethyl)benzamide
CID 142054987
3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-2-carboxylic acid
CID 12017234

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-ylethanamine;2-[2-[[[(1S)-1-[4-(trifluoromethyl)phenyl]ethoxy]carbonylamino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-pyridin-2-ylethanamine;2-[2-[[[(1S)-1-[4-(trifluoromethyl)phenyl]ethoxy]carbonylamino]methyl]phenyl]benzoic acid (CID 171931962) is 2-pyridin-2-ylethanamine;2-[2-[[[(1S)-1-[4-(trifluoromethyl)phenyl]ethoxy]carbonylamino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-pyridin-2-ylethanamine;2-[2-[[[(1S)-1-[4-(trifluoromethyl)phenyl]ethoxy]carbonylamino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-pyridin-2-ylethanamine;2-[2-[[[(1S)-1-[4-(trifluoromethyl)phenyl]ethoxy]carbonylamino]methyl]phenyl]benzoic acid is C[C@H](OC(=O)NCc1ccccc1-c1ccccc1C(=O)O)c1ccc(C(F)(F)F)cc1.NCCc1ccccn1.
What is the InChIKey of 2-pyridin-2-ylethanamine;2-[2-[[[(1S)-1-[4-(trifluoromethyl)phenyl]ethoxy]carbonylamino]methyl]phenyl]benzoic acid?
The InChIKey is OQMBQWOVOCHIIV-RSAXXLAASA-N. The full InChI is InChI=1S/C24H20F3NO4.C7H10N2/c1-15(16-10-12-18(13-11-16)24(25,26)27)32-23(31)28-14-17-6-2-3-7-19(17)20-8-4-5-9-21(20)22(29)30;8-5-4-7-3-1-2-6-9-7/h2-13,15H,14H2,1H3,(H,28,31)(H,29,30);1-3,6H,4-5,8H2/t15-;/m0./s1.
What are the key properties of 2-pyridin-2-ylethanamine;2-[2-[[[(1S)-1-[4-(trifluoromethyl)phenyl]ethoxy]carbonylamino]methyl]phenyl]benzoic acid?
2-pyridin-2-ylethanamine;2-[2-[[[(1S)-1-[4-(trifluoromethyl)phenyl]ethoxy]carbonylamino]methyl]phenyl]benzoic acid has a molecular weight of 565.59 g/mol, XLogP of 6.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylethanamine;2-[2-[[[(1S)-1-[4-(trifluoromethyl)phenyl]ethoxy]carbonylamino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 171931962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).