(3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-pyridin-4-ylpropanamide

C22H27ClFN3O2 — CID 165404966

IUPAC(3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-pyridin-4-ylpropanamide
SMILESCN(C)[C@H](CNC(=O)C[C@H](c1ccncc1)C1CC1)Cc1ccc(O)c(F)c1Cl
InChIInChI=1S/C22H27ClFN3O2/c1-27(2)17(11-16-5-6-19(28)22(24)21(16)23)13-26-20(29)12-18(14-3-4-14)15-7-9-25-10-8-15/h5-10,14,17-18,28H,3-4,11-13H2,1-2H3,(H,26,29)/t17-,18-/m0/s1
InChIKeyRBTDZUORPQIWIV-ROUUACIJSA-N
MW419.93 g/mol
LogP3.75
Rot. Bonds9

About (3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-pyridin-4-ylpropanamide

(3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-pyridin-4-ylpropanamide (PubChem CID 165404966) has the molecular formula C22H27ClFN3O2 and a molecular weight of 419.93 g/mol. Its IUPAC name is (3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-pyridin-4-ylpropanamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-pyridin-4-ylpropanamide
PubChem CID165404966
Molecular FormulaC22H27ClFN3O2
Molecular Weight419.93 g/mol
Exact Mass419.18
IUPAC Name(3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-pyridin-4-ylpropanamide
SMILESCN(C)[C@H](CNC(=O)C[C@H](c1ccncc1)C1CC1)Cc1ccc(O)c(F)c1Cl
InChIInChI=1S/C22H27ClFN3O2/c1-27(2)17(11-16-5-6-19(28)22(24)21(16)23)13-26-20(29)12-18(14-3-4-14)15-7-9-25-10-8-15/h5-10,14,17-18,28H,3-4,11-13H2,1-2H3,(H,26,29)/t17-,18-/m0/s1
InChIKeyRBTDZUORPQIWIV-ROUUACIJSA-N
XLogP3.75
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-pyridin-4-ylpropanamide 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

(R)-N-((S)-2-(dimethylamino)-3-(4-hydroxy-2-(trifluoromethyl)phenyl)propyl)-3-(pyridin-3-yl)-3-(1-(trifluoromethyl)cyclopropyl) propanamide
CID 166025374
(R)-N-((S)-3-(2-chloro-3-fluoro-4-methoxyphenyl)-2-(dimethylamino)propyl)-3-(pyridin-3-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamide
CID 166025444
(S)-3-cyclopropyl-N-((S)-3-(2,6-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl)-3-(pyridin-4-yl)propanamide
CID 165404905
(R)-N-((S)-2-(dimethylamino)-3-(3-fluoro-4-hydroxyphenyl)propyl)-3-(pyridin-3-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamide
CID 165405025
(R)-N-((S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl)-3-(6-methylpyridin-3-yl)-3-(1-(trifluoromethyl)cyclopropyl) propanamide
CID 165405043
N-((S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl)-3-(pyridin-4-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamide
CID 165405100
N-((S)-2-(dimethylamino)-3-(4-hydroxyphenyl) propyl)-3-(pyridin-4-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamide
CID 165405112
N-((S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl)-3-(pyridin-3-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamide
CID 165405128
N-((S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl)-3-(pyridin-3-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamide
CID 165405243
(R)-N-((S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl)-3-(2-methylpyridin-4-yl)-3-(1-(trifluoromethyl)cyclopropyl) propanamide
CID 165405245
(R)-N-((S)-3-(2,5-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl)-3-(pyridin-3-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamide
CID 165405273
N-((S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl)-3-(pyridin-4-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamide
CID 165405357

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-pyridin-4-ylpropanamide?
The IUPAC name of (3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-pyridin-4-ylpropanamide (CID 165404966) is (3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-pyridin-4-ylpropanamide.
What is the SMILES notation for (3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-pyridin-4-ylpropanamide?
The canonical SMILES for (3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-pyridin-4-ylpropanamide is CN(C)[C@H](CNC(=O)C[C@H](c1ccncc1)C1CC1)Cc1ccc(O)c(F)c1Cl.
What is the InChIKey of (3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-pyridin-4-ylpropanamide?
The InChIKey is RBTDZUORPQIWIV-ROUUACIJSA-N. The full InChI is InChI=1S/C22H27ClFN3O2/c1-27(2)17(11-16-5-6-19(28)22(24)21(16)23)13-26-20(29)12-18(14-3-4-14)15-7-9-25-10-8-15/h5-10,14,17-18,28H,3-4,11-13H2,1-2H3,(H,26,29)/t17-,18-/m0/s1.
What are the key properties of (3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-pyridin-4-ylpropanamide?
(3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-pyridin-4-ylpropanamide has a molecular weight of 419.93 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-pyridin-4-ylpropanamide is sourced from PubChem (CID 165404966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).