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

C46H60F6N8O5 — CID 167588227

IUPAC4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenol;N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-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(c1ncccn1)C1(C(F)(F)F)CC1)N(C)C.O=C(O)CC(c1ncccn1)C1(C(F)(F)F)CC1
InChIInChI=1S/C23H29F3N4O2.C12H20N2O.C11H11F3N2O2/c1-15-11-18(31)6-5-16(15)12-17(30(2)3)14-29-20(32)13-19(21-27-9-4-10-28-21)22(7-8-22)23(24,25)26;1-9-6-12(15)5-4-10(9)7-11(8-13)14(2)3;12-11(13,14)10(2-3-10)7(6-8(17)18)9-15-4-1-5-16-9/h4-6,9-11,17,19,31H,7-8,12-14H2,1-3H3,(H,29,32);4-6,11,15H,7-8,13H2,1-3H3;1,4-5,7H,2-3,6H2,(H,17,18)/t17-,19?;11-;/m00./s1
InChIKeyIBQTYXVDDMBUTK-UCDPFZLKSA-N
MW919.02 g/mol
LogP7.11
Rot. Bonds17

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

4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenol;N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid (PubChem CID 167588227) has the molecular formula C46H60F6N8O5 and a molecular weight of 919.02 g/mol. Its IUPAC name is 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenol;N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid.

Molecular Properties

Compound Name4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenol;N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
PubChem CID167588227
Molecular FormulaC46H60F6N8O5
Molecular Weight919.02 g/mol
Exact Mass918.46
IUPAC Name4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenol;N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-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(c1ncccn1)C1(C(F)(F)F)CC1)N(C)C.O=C(O)CC(c1ncccn1)C1(C(F)(F)F)CC1
InChIInChI=1S/C23H29F3N4O2.C12H20N2O.C11H11F3N2O2/c1-15-11-18(31)6-5-16(15)12-17(30(2)3)14-29-20(32)13-19(21-27-9-4-10-28-21)22(7-8-22)23(24,25)26;1-9-6-12(15)5-4-10(9)7-11(8-13)14(2)3;12-11(13,14)10(2-3-10)7(6-8(17)18)9-15-4-1-5-16-9/h4-6,9-11,17,19,31H,7-8,12-14H2,1-3H3,(H,29,32);4-6,11,15H,7-8,13H2,1-3H3;1,4-5,7H,2-3,6H2,(H,17,18)/t17-,19?;11-;/m00./s1
InChIKeyIBQTYXVDDMBUTK-UCDPFZLKSA-N
XLogP7.11
TPSA190.92 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.02
LogP ≤ 57.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenol;N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-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;N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The IUPAC name of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenol;N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid (CID 167588227) is 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenol;N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid.
What is the SMILES notation for 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenol;N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The canonical SMILES for 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenol;N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-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(c1ncccn1)C1(C(F)(F)F)CC1)N(C)C.O=C(O)CC(c1ncccn1)C1(C(F)(F)F)CC1.
What is the InChIKey of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenol;N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The InChIKey is IBQTYXVDDMBUTK-UCDPFZLKSA-N. The full InChI is InChI=1S/C23H29F3N4O2.C12H20N2O.C11H11F3N2O2/c1-15-11-18(31)6-5-16(15)12-17(30(2)3)14-29-20(32)13-19(21-27-9-4-10-28-21)22(7-8-22)23(24,25)26;1-9-6-12(15)5-4-10(9)7-11(8-13)14(2)3;12-11(13,14)10(2-3-10)7(6-8(17)18)9-15-4-1-5-16-9/h4-6,9-11,17,19,31H,7-8,12-14H2,1-3H3,(H,29,32);4-6,11,15H,7-8,13H2,1-3H3;1,4-5,7H,2-3,6H2,(H,17,18)/t17-,19?;11-;/m00./s1.
What are the key properties of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenol;N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenol;N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid has a molecular weight of 919.02 g/mol, XLogP of 7.11, 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;N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid is sourced from PubChem (CID 167588227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).