(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide

C23H27ClF3N3O2 — CID 166025465

IUPAC(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCN(C)[C@H](CNC(=O)C[C@H](c1ccncc1)C1(C(F)(F)F)CC1)Cc1ccc(O)c(Cl)c1
InChIInChI=1S/C23H27ClF3N3O2/c1-30(2)17(11-15-3-4-20(31)19(24)12-15)14-29-21(32)13-18(16-5-9-28-10-6-16)22(7-8-22)23(25,26)27/h3-6,9-10,12,17-18,31H,7-8,11,13-14H2,1-2H3,(H,29,32)/t17-,18+/m0/s1
InChIKeyZTMVPAILEBHTRE-ZWKOTPCHSA-N
MW469.94 g/mol
LogP4.55
Rot. Bonds9

About (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide

(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (PubChem CID 166025465) has the molecular formula C23H27ClF3N3O2 and a molecular weight of 469.94 g/mol. Its IUPAC name is (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
PubChem CID166025465
Molecular FormulaC23H27ClF3N3O2
Molecular Weight469.94 g/mol
Exact Mass469.17
IUPAC Name(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCN(C)[C@H](CNC(=O)C[C@H](c1ccncc1)C1(C(F)(F)F)CC1)Cc1ccc(O)c(Cl)c1
InChIInChI=1S/C23H27ClF3N3O2/c1-30(2)17(11-15-3-4-20(31)19(24)12-15)14-29-21(32)13-18(16-5-9-28-10-6-16)22(7-8-22)23(25,26)27/h3-6,9-10,12,17-18,31H,7-8,11,13-14H2,1-2H3,(H,29,32)/t17-,18+/m0/s1
InChIKeyZTMVPAILEBHTRE-ZWKOTPCHSA-N
XLogP4.55
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.94
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
2-Chloro-4-{2-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-oxoethyl}phenol
CID 70721628
2-(3-chloro-4-hydroxy-phenyl)-N-[2-(2-pyridyl)ethyl]acetamide
CID 122178856
(R)-N-((S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl)-3-(2-methylpyrimidin-5-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamide
CID 165404899
(S)-3-cyclopropyl-N-((S)-3-(2,6-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl)-3-(pyridin-4-yl)propanamide
CID 165404905
(S)-N-((S)-3-(2-chloro-3-fluoro-4-hydroxy phenyl)-2-(dimethylamino)propyl)-3-cyclopropyl-3-(pyridin-4-yl)propanamide
CID 165404966
(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)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl)-3-(pyrimidin-2-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamide
CID 165405210

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The IUPAC name of (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (CID 166025465) is (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide.
What is the SMILES notation for (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The canonical SMILES for (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide is CN(C)[C@H](CNC(=O)C[C@H](c1ccncc1)C1(C(F)(F)F)CC1)Cc1ccc(O)c(Cl)c1.
What is the InChIKey of (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The InChIKey is ZTMVPAILEBHTRE-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H27ClF3N3O2/c1-30(2)17(11-15-3-4-20(31)19(24)12-15)14-29-21(32)13-18(16-5-9-28-10-6-16)22(7-8-22)23(25,26)27/h3-6,9-10,12,17-18,31H,7-8,11,13-14H2,1-2H3,(H,29,32)/t17-,18+/m0/s1.
What are the key properties of (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide has a molecular weight of 469.94 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide is sourced from PubChem (CID 166025465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).