3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide

C23H27ClF3N3O2 — CID 166025351

IUPAC3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCN(C)[C@H](CNC(=O)CC(c1ccc(Cl)cn1)C1(C(F)(F)F)CC1)Cc1ccc(O)cc1
InChIInChI=1S/C23H27ClF3N3O2/c1-30(2)17(11-15-3-6-18(31)7-4-15)14-29-21(32)12-19(20-8-5-16(24)13-28-20)22(9-10-22)23(25,26)27/h3-8,13,17,19,31H,9-12,14H2,1-2H3,(H,29,32)/t17-,19?/m0/s1
InChIKeyXSIGEWIPFGFNAG-KKFHFHRHSA-N
MW469.94 g/mol
LogP4.55
Rot. Bonds9

About 3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide

3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide (PubChem CID 166025351) has the molecular formula C23H27ClF3N3O2 and a molecular weight of 469.94 g/mol. Its IUPAC name is 3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide.

Molecular Properties

Compound Name3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide
PubChem CID166025351
Molecular FormulaC23H27ClF3N3O2
Molecular Weight469.94 g/mol
Exact Mass469.17
IUPAC Name3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCN(C)[C@H](CNC(=O)CC(c1ccc(Cl)cn1)C1(C(F)(F)F)CC1)Cc1ccc(O)cc1
InChIInChI=1S/C23H27ClF3N3O2/c1-30(2)17(11-15-3-6-18(31)7-4-15)14-29-21(32)12-19(20-8-5-16(24)13-28-20)22(9-10-22)23(25,26)27/h3-8,13,17,19,31H,9-12,14H2,1-2H3,(H,29,32)/t17-,19?/m0/s1
InChIKeyXSIGEWIPFGFNAG-KKFHFHRHSA-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

3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(pyridin-2-ylmethyl)propanamide
CID 17543573
N-((1r,4r)-4-(4-hydroxyphenyl)cyclohexyl)-3-(pyridin-2-yl)propanamide
CID 44433701
(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-hydroxy-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 136612338
(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
US9980929, Example 13
CID 122521917
2-(3-chloro-4-hydroxy-phenyl)-N-[2-(2-pyridyl)ethyl]acetamide
CID 122178856
(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

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The IUPAC name of 3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide (CID 166025351) is 3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide.
What is the SMILES notation for 3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The canonical SMILES for 3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide is CN(C)[C@H](CNC(=O)CC(c1ccc(Cl)cn1)C1(C(F)(F)F)CC1)Cc1ccc(O)cc1.
What is the InChIKey of 3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The InChIKey is XSIGEWIPFGFNAG-KKFHFHRHSA-N. The full InChI is InChI=1S/C23H27ClF3N3O2/c1-30(2)17(11-15-3-6-18(31)7-4-15)14-29-21(32)12-19(20-8-5-16(24)13-28-20)22(9-10-22)23(25,26)27/h3-8,13,17,19,31H,9-12,14H2,1-2H3,(H,29,32)/t17-,19?/m0/s1.
What are the key properties of 3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-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 3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide is sourced from PubChem (CID 166025351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).