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

C46H58F6N6O5 — CID 167573804

IUPAC4-[(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
SMILESCN(C)[C@H](CN)Cc1ccc(O)cc1.CN(C)[C@H](CNC(=O)CC(c1cccnc1)C1(C(F)(F)F)CC1)Cc1ccc(O)cc1.O=C(O)CC(c1cccnc1)C1(C(F)(F)F)CC1
InChIInChI=1S/C23H28F3N3O2.C12H12F3NO2.C11H18N2O/c1-29(2)18(12-16-5-7-19(30)8-6-16)15-28-21(31)13-20(17-4-3-11-27-14-17)22(9-10-22)23(24,25)26;13-12(14,15)11(3-4-11)9(6-10(17)18)8-2-1-5-16-7-8;1-13(2)10(8-12)7-9-3-5-11(14)6-4-9/h3-8,11,14,18,20,30H,9-10,12-13,15H2,1-2H3,(H,28,31);1-2,5,7,9H,3-4,6H2,(H,17,18);3-6,10,14H,7-8,12H2,1-2H3/t18-,20?;;10-/m0.0/s1
InChIKeyGGKHFDCBWQLNPB-ASTAVEJTSA-N
MW889.00 g/mol
LogP7.70
Rot. Bonds17

About 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

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 (PubChem CID 167573804) has the molecular formula C46H58F6N6O5 and a molecular weight of 889.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID167573804
Molecular FormulaC46H58F6N6O5
Molecular Weight889.00 g/mol
Exact Mass888.44
IUPAC Name4-[(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
SMILESCN(C)[C@H](CN)Cc1ccc(O)cc1.CN(C)[C@H](CNC(=O)CC(c1cccnc1)C1(C(F)(F)F)CC1)Cc1ccc(O)cc1.O=C(O)CC(c1cccnc1)C1(C(F)(F)F)CC1
InChIInChI=1S/C23H28F3N3O2.C12H12F3NO2.C11H18N2O/c1-29(2)18(12-16-5-7-19(30)8-6-16)15-28-21(31)13-20(17-4-3-11-27-14-17)22(9-10-22)23(24,25)26;13-12(14,15)11(3-4-11)9(6-10(17)18)8-2-1-5-16-7-8;1-13(2)10(8-12)7-9-3-5-11(14)6-4-9/h3-8,11,14,18,20,30H,9-10,12-13,15H2,1-2H3,(H,28,31);1-2,5,7,9H,3-4,6H2,(H,17,18);3-6,10,14H,7-8,12H2,1-2H3/t18-,20?;;10-/m0.0/s1
InChIKeyGGKHFDCBWQLNPB-ASTAVEJTSA-N
XLogP7.70
TPSA165.14 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.00
LogP ≤ 57.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

(3R)-N-[(2S)-2-(dimethylamino)-3-[4-hydroxy-2-(trifluoromethyl)phenyl]propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 166025374
(3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide
CID 165404885
(3R)-N-[(2S)-3-(4-hydroxyphenyl)-2-methoxypropyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 166025599
N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 175526140
N-[2-(dimethylamino)-3-(2-oxo-1H-quinolin-6-yl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 175526116
(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methyl-3-pyridinyl)propanamide
CID 167623988
N-[2-(dimethylamino)-3-(2-methoxyquinolin-6-yl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 175526169
(3R)-N-[(2S)-2-(dimethylamino)-3-(7-fluoro-1H-indazol-5-yl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 166025285
(3R)-N-[(2S)-2-(dimethylamino)-3-(4-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 166025636
3-cyclopropyl-N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide
CID 175526153
4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;(3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-phenylbutanamide;(3S)-3-phenylbutanoic acid;sulfane
CID 167585340
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)[C@H](CN)Cc1ccc(O)cc1.CN(C)[C@H](CNC(=O)CC(c1cccnc1)C1(C(F)(F)F)CC1)Cc1ccc(O)cc1.O=C(O)CC(c1cccnc1)C1(C(F)(F)F)CC1.
What is the InChIKey of 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?
The InChIKey is GGKHFDCBWQLNPB-ASTAVEJTSA-N. The full InChI is InChI=1S/C23H28F3N3O2.C12H12F3NO2.C11H18N2O/c1-29(2)18(12-16-5-7-19(30)8-6-16)15-28-21(31)13-20(17-4-3-11-27-14-17)22(9-10-22)23(24,25)26;13-12(14,15)11(3-4-11)9(6-10(17)18)8-2-1-5-16-7-8;1-13(2)10(8-12)7-9-3-5-11(14)6-4-9/h3-8,11,14,18,20,30H,9-10,12-13,15H2,1-2H3,(H,28,31);1-2,5,7,9H,3-4,6H2,(H,17,18);3-6,10,14H,7-8,12H2,1-2H3/t18-,20?;;10-/m0.0/s1.
What are the key properties of 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?
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 has a molecular weight of 889.00 g/mol, XLogP of 7.70, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167573804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).