N-tert-butyl-2-[(2S,3R)-3-(dibenzylamino)-4-(2,5-difluorophenyl)-2-hydroxybutyl]-6-(trifluoromethyl)pyridine-3-carboxamide

C35H36F5N3O2 — CID 66639475

IUPACN-tert-butyl-2-[(2S,3R)-3-(dibenzylamino)-4-(2,5-difluorophenyl)-2-hydroxybutyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC(C)(C)NC(=O)c1ccc(C(F)(F)F)nc1C[C@H](O)[C@@H](Cc1cc(F)ccc1F)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C35H36F5N3O2/c1-34(2,3)42-33(45)27-15-17-32(35(38,39)40)41-29(27)20-31(44)30(19-25-18-26(36)14-16-28(25)37)43(21-23-10-6-4-7-11-23)22-24-12-8-5-9-13-24/h4-18,30-31,44H,19-22H2,1-3H3,(H,42,45)/t30-,31+/m1/s1
InChIKeyQPRCVNKVBQOLTJ-JSOSNVBQSA-N
MW625.68 g/mol
LogP7.12
Rot. Bonds11

About N-tert-butyl-2-[(2S,3R)-3-(dibenzylamino)-4-(2,5-difluorophenyl)-2-hydroxybutyl]-6-(trifluoromethyl)pyridine-3-carboxamide

N-tert-butyl-2-[(2S,3R)-3-(dibenzylamino)-4-(2,5-difluorophenyl)-2-hydroxybutyl]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 66639475) has the molecular formula C35H36F5N3O2 and a molecular weight of 625.68 g/mol. Its IUPAC name is N-tert-butyl-2-[(2S,3R)-3-(dibenzylamino)-4-(2,5-difluorophenyl)-2-hydroxybutyl]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2S,3R)-3-(dibenzylamino)-4-(2,5-difluorophenyl)-2-hydroxybutyl]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID66639475
Molecular FormulaC35H36F5N3O2
Molecular Weight625.68 g/mol
Exact Mass625.27
IUPAC NameN-tert-butyl-2-[(2S,3R)-3-(dibenzylamino)-4-(2,5-difluorophenyl)-2-hydroxybutyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC(C)(C)NC(=O)c1ccc(C(F)(F)F)nc1C[C@H](O)[C@@H](Cc1cc(F)ccc1F)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C35H36F5N3O2/c1-34(2,3)42-33(45)27-15-17-32(35(38,39)40)41-29(27)20-31(44)30(19-25-18-26(36)14-16-28(25)37)43(21-23-10-6-4-7-11-23)22-24-12-8-5-9-13-24/h4-18,30-31,44H,19-22H2,1-3H3,(H,42,45)/t30-,31+/m1/s1
InChIKeyQPRCVNKVBQOLTJ-JSOSNVBQSA-N
XLogP7.12
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.68
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-tert-butyl-2-[(2S,3R)-3-(dibenzylamino)-4-(2,5-difluorophenyl)-2-hydroxybutyl]-6-(trifluoromethyl)pyridine-3-carboxamide 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-[3-amino-4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide
CID 72565307
2-[(2S,3R)-3-amino-4-(2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butyl-4,5,6-trimethylpyridine-3-carboxamide;dihydrochloride
CID 66639346
2-[3-amino-4-(3,4-difluorophenyl)-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide
CID 72565306
N-tert-butyl-5-fluoro-2-(2,2,2-trifluoroethyl)benzamide
CID 138963598
[(2S)-2-hydroxybutyl]-[[3-phenylmethoxy-6-(trifluoromethyl)-2-pyridinyl]methyl]carbamic acid
CID 170312447
2-[(2S,3R)-3-amino-4-(3-chlorophenyl)-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide
CID 66639462
ethyl 3-(benzylamino)-4-(2,5-difluorophenyl)butanoate
CID 59009732
N-tert-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133263229
[2-(dibenzylamino)-3-fluoropropyl] N-tert-butylcarbamate
CID 135206134
N-tert-butyl-2-[4-(2-fluorophenyl)-2-oxobutyl]pyridine-3-carboxamide
CID 91292292
methyl 3-(2,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 66639100
(2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125102402

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2S,3R)-3-(dibenzylamino)-4-(2,5-difluorophenyl)-2-hydroxybutyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-tert-butyl-2-[(2S,3R)-3-(dibenzylamino)-4-(2,5-difluorophenyl)-2-hydroxybutyl]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 66639475) is N-tert-butyl-2-[(2S,3R)-3-(dibenzylamino)-4-(2,5-difluorophenyl)-2-hydroxybutyl]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-tert-butyl-2-[(2S,3R)-3-(dibenzylamino)-4-(2,5-difluorophenyl)-2-hydroxybutyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-tert-butyl-2-[(2S,3R)-3-(dibenzylamino)-4-(2,5-difluorophenyl)-2-hydroxybutyl]-6-(trifluoromethyl)pyridine-3-carboxamide is CC(C)(C)NC(=O)c1ccc(C(F)(F)F)nc1C[C@H](O)[C@@H](Cc1cc(F)ccc1F)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N-tert-butyl-2-[(2S,3R)-3-(dibenzylamino)-4-(2,5-difluorophenyl)-2-hydroxybutyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is QPRCVNKVBQOLTJ-JSOSNVBQSA-N. The full InChI is InChI=1S/C35H36F5N3O2/c1-34(2,3)42-33(45)27-15-17-32(35(38,39)40)41-29(27)20-31(44)30(19-25-18-26(36)14-16-28(25)37)43(21-23-10-6-4-7-11-23)22-24-12-8-5-9-13-24/h4-18,30-31,44H,19-22H2,1-3H3,(H,42,45)/t30-,31+/m1/s1.
What are the key properties of N-tert-butyl-2-[(2S,3R)-3-(dibenzylamino)-4-(2,5-difluorophenyl)-2-hydroxybutyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
N-tert-butyl-2-[(2S,3R)-3-(dibenzylamino)-4-(2,5-difluorophenyl)-2-hydroxybutyl]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 625.68 g/mol, XLogP of 7.12, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(2S,3R)-3-(dibenzylamino)-4-(2,5-difluorophenyl)-2-hydroxybutyl]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 66639475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).