4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid

C46H56Cl2F6N6O5 — CID 167583564

IUPAC4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
SMILESCN(C)[C@H](CN)Cc1ccc(O)c(Cl)c1.CN(C)[C@H](CNC(=O)CC(c1ccncc1)C1(C(F)(F)F)CC1)Cc1ccc(O)c(Cl)c1.O=C(O)CC(c1ccncc1)C1(C(F)(F)F)CC1
InChIInChI=1S/C23H27ClF3N3O2.C12H12F3NO2.C11H17ClN2O/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;13-12(14,15)11(3-4-11)9(7-10(17)18)8-1-5-16-6-2-8;1-14(2)9(7-13)5-8-3-4-11(15)10(12)6-8/h3-6,9-10,12,17-18,31H,7-8,11,13-14H2,1-2H3,(H,29,32);1-2,5-6,9H,3-4,7H2,(H,17,18);3-4,6,9,15H,5,7,13H2,1-2H3/t17-,18?;;9-/m0.0/s1
InChIKeyHMLUVSZPGUQTRE-RKWLSCCASA-N
MW957.88 g/mol
LogP9.01
Rot. Bonds17

About 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid

4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid (PubChem CID 167583564) has the molecular formula C46H56Cl2F6N6O5 and a molecular weight of 957.88 g/mol. Its IUPAC name is 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid.

Molecular Properties

Compound Name4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
PubChem CID167583564
Molecular FormulaC46H56Cl2F6N6O5
Molecular Weight957.88 g/mol
Exact Mass956.36
IUPAC Name4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
SMILESCN(C)[C@H](CN)Cc1ccc(O)c(Cl)c1.CN(C)[C@H](CNC(=O)CC(c1ccncc1)C1(C(F)(F)F)CC1)Cc1ccc(O)c(Cl)c1.O=C(O)CC(c1ccncc1)C1(C(F)(F)F)CC1
InChIInChI=1S/C23H27ClF3N3O2.C12H12F3NO2.C11H17ClN2O/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;13-12(14,15)11(3-4-11)9(7-10(17)18)8-1-5-16-6-2-8;1-14(2)9(7-13)5-8-3-4-11(15)10(12)6-8/h3-6,9-10,12,17-18,31H,7-8,11,13-14H2,1-2H3,(H,29,32);1-2,5-6,9H,3-4,7H2,(H,17,18);3-4,6,9,15H,5,7,13H2,1-2H3/t17-,18?;;9-/m0.0/s1
InChIKeyHMLUVSZPGUQTRE-RKWLSCCASA-N
XLogP9.01
TPSA165.14 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.88
LogP ≤ 59.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The IUPAC name of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid (CID 167583564) is 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid.
What is the SMILES notation for 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The canonical SMILES for 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid is CN(C)[C@H](CN)Cc1ccc(O)c(Cl)c1.CN(C)[C@H](CNC(=O)CC(c1ccncc1)C1(C(F)(F)F)CC1)Cc1ccc(O)c(Cl)c1.O=C(O)CC(c1ccncc1)C1(C(F)(F)F)CC1.
What is the InChIKey of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The InChIKey is HMLUVSZPGUQTRE-RKWLSCCASA-N. The full InChI is InChI=1S/C23H27ClF3N3O2.C12H12F3NO2.C11H17ClN2O/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;13-12(14,15)11(3-4-11)9(7-10(17)18)8-1-5-16-6-2-8;1-14(2)9(7-13)5-8-3-4-11(15)10(12)6-8/h3-6,9-10,12,17-18,31H,7-8,11,13-14H2,1-2H3,(H,29,32);1-2,5-6,9H,3-4,7H2,(H,17,18);3-4,6,9,15H,5,7,13H2,1-2H3/t17-,18?;;9-/m0.0/s1.
What are the key properties of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid has a molecular weight of 957.88 g/mol, XLogP of 9.01, 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]-2-chlorophenol;N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid is sourced from PubChem (CID 167583564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).