4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenol;3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid

C46H58Cl2F6N8O5 — CID 167690838

IUPAC4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenol;3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
SMILESCc1cc(O)ccc1C[C@@H](CN)N(C)C.Cc1cc(O)ccc1C[C@@H](CNC(=O)CC(c1ncc(Cl)cn1)C1(C(F)(F)F)CC1)N(C)C.O=C(O)CC(c1ncc(Cl)cn1)C1(C(F)(F)F)CC1
InChIInChI=1S/C23H28ClF3N4O2.C12H20N2O.C11H10ClF3N2O2/c1-14-8-18(32)5-4-15(14)9-17(31(2)3)13-28-20(33)10-19(21-29-11-16(24)12-30-21)22(6-7-22)23(25,26)27;1-9-6-12(15)5-4-10(9)7-11(8-13)14(2)3;12-6-4-16-9(17-5-6)7(3-8(18)19)10(1-2-10)11(13,14)15/h4-5,8,11-12,17,19,32H,6-7,9-10,13H2,1-3H3,(H,28,33);4-6,11,15H,7-8,13H2,1-3H3;4-5,7H,1-3H2,(H,18,19)/t17-,19?;11-;/m00./s1
InChIKeyWXMDYZJMRBGXHQ-UCDPFZLKSA-N
MW987.91 g/mol
LogP8.41
Rot. Bonds17

About 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenol;3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid

4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenol;3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid (PubChem CID 167690838) has the molecular formula C46H58Cl2F6N8O5 and a molecular weight of 987.91 g/mol. Its IUPAC name is 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenol;3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid.

Molecular Properties

Compound Name4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenol;3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
PubChem CID167690838
Molecular FormulaC46H58Cl2F6N8O5
Molecular Weight987.91 g/mol
Exact Mass986.38
IUPAC Name4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenol;3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
SMILESCc1cc(O)ccc1C[C@@H](CN)N(C)C.Cc1cc(O)ccc1C[C@@H](CNC(=O)CC(c1ncc(Cl)cn1)C1(C(F)(F)F)CC1)N(C)C.O=C(O)CC(c1ncc(Cl)cn1)C1(C(F)(F)F)CC1
InChIInChI=1S/C23H28ClF3N4O2.C12H20N2O.C11H10ClF3N2O2/c1-14-8-18(32)5-4-15(14)9-17(31(2)3)13-28-20(33)10-19(21-29-11-16(24)12-30-21)22(6-7-22)23(25,26)27;1-9-6-12(15)5-4-10(9)7-11(8-13)14(2)3;12-6-4-16-9(17-5-6)7(3-8(18)19)10(1-2-10)11(13,14)15/h4-5,8,11-12,17,19,32H,6-7,9-10,13H2,1-3H3,(H,28,33);4-6,11,15H,7-8,13H2,1-3H3;4-5,7H,1-3H2,(H,18,19)/t17-,19?;11-;/m00./s1
InChIKeyWXMDYZJMRBGXHQ-UCDPFZLKSA-N
XLogP8.41
TPSA190.92 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.91
LogP ≤ 58.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenol;3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-(5-chloropyrimidin-2-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]-3-methylphenol;3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The IUPAC name of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenol;3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid (CID 167690838) is 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenol;3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid.
What is the SMILES notation for 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenol;3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The canonical SMILES for 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenol;3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid is Cc1cc(O)ccc1C[C@@H](CN)N(C)C.Cc1cc(O)ccc1C[C@@H](CNC(=O)CC(c1ncc(Cl)cn1)C1(C(F)(F)F)CC1)N(C)C.O=C(O)CC(c1ncc(Cl)cn1)C1(C(F)(F)F)CC1.
What is the InChIKey of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenol;3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The InChIKey is WXMDYZJMRBGXHQ-UCDPFZLKSA-N. The full InChI is InChI=1S/C23H28ClF3N4O2.C12H20N2O.C11H10ClF3N2O2/c1-14-8-18(32)5-4-15(14)9-17(31(2)3)13-28-20(33)10-19(21-29-11-16(24)12-30-21)22(6-7-22)23(25,26)27;1-9-6-12(15)5-4-10(9)7-11(8-13)14(2)3;12-6-4-16-9(17-5-6)7(3-8(18)19)10(1-2-10)11(13,14)15/h4-5,8,11-12,17,19,32H,6-7,9-10,13H2,1-3H3,(H,28,33);4-6,11,15H,7-8,13H2,1-3H3;4-5,7H,1-3H2,(H,18,19)/t17-,19?;11-;/m00./s1.
What are the key properties of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenol;3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenol;3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid has a molecular weight of 987.91 g/mol, XLogP of 8.41, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenol;3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid is sourced from PubChem (CID 167690838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).