N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide

C22H27F3N4O2 — CID 175526140

IUPACN-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCN(C)C(CNC(=O)CC(c1ncccn1)C1(C(F)(F)F)CC1)Cc1ccc(O)cc1
InChIInChI=1S/C22H27F3N4O2/c1-29(2)16(12-15-4-6-17(30)7-5-15)14-28-19(31)13-18(20-26-10-3-11-27-20)21(8-9-21)22(23,24)25/h3-7,10-11,16,18,30H,8-9,12-14H2,1-2H3,(H,28,31)
InChIKeyVPLAULPXMRMAIK-UHFFFAOYSA-N
MW436.48 g/mol
LogP3.29
Rot. Bonds9

About N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide

N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (PubChem CID 175526140) has the molecular formula C22H27F3N4O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
PubChem CID175526140
Molecular FormulaC22H27F3N4O2
Molecular Weight436.48 g/mol
Exact Mass436.21
IUPAC NameN-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCN(C)C(CNC(=O)CC(c1ncccn1)C1(C(F)(F)F)CC1)Cc1ccc(O)cc1
InChIInChI=1S/C22H27F3N4O2/c1-29(2)16(12-15-4-6-17(30)7-5-15)14-28-19(31)13-18(20-26-10-3-11-27-20)21(8-9-21)22(23,24)25/h3-7,10-11,16,18,30H,8-9,12-14H2,1-2H3,(H,28,31)
InChIKeyVPLAULPXMRMAIK-UHFFFAOYSA-N
XLogP3.29
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 167573804
5-[(2S)-3-amino-2-(dimethylamino)propyl]-1,3-dihydroindol-2-one;N-[(2S)-2-(dimethylamino)-3-(2-oxo-1,3-dihydroindol-5-yl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 167657173
N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-4-ethenylimino-4-(methylideneamino)-3-[1-(trifluoromethyl)cyclopropyl]butanamide
CID 165405418
3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 165405415
(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methyl-3-pyridinyl)propanamide
CID 167623988
(3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 167631600
(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methylthiophen-2-yl)propanamide
CID 167623589
(3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide
CID 165404885
(3R)-N-[(2S)-2-(dimethylamino)-3-[4-hydroxy-2-(trifluoromethyl)phenyl]propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 166025374
4-[2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
CID 175526182
(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 166025401
3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]propanamide
CID 167668755

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The IUPAC name of N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (CID 175526140) is N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide.
What is the SMILES notation for N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The canonical SMILES for N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide is CN(C)C(CNC(=O)CC(c1ncccn1)C1(C(F)(F)F)CC1)Cc1ccc(O)cc1.
What is the InChIKey of N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The InChIKey is VPLAULPXMRMAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O2/c1-29(2)16(12-15-4-6-17(30)7-5-15)14-28-19(31)13-18(20-26-10-3-11-27-20)21(8-9-21)22(23,24)25/h3-7,10-11,16,18,30H,8-9,12-14H2,1-2H3,(H,28,31).
What are the key properties of N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide has a molecular weight of 436.48 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide is sourced from PubChem (CID 175526140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).