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

C44H56F6N8O5 — CID 167657515

IUPAC4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
SMILESCN(C)[C@H](CN)Cc1ccc(O)cc1.CN(C)[C@H](CNC(=O)CC(c1ncccn1)C1(C(F)(F)F)CC1)Cc1ccc(O)cc1.O=C(O)CC(c1ncccn1)C1(C(F)(F)F)CC1
InChIInChI=1S/C22H27F3N4O2.C11H11F3N2O2.C11H18N2O/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;12-11(13,14)10(2-3-10)7(6-8(17)18)9-15-4-1-5-16-9;1-13(2)10(8-12)7-9-3-5-11(14)6-4-9/h3-7,10-11,16,18,30H,8-9,12-14H2,1-2H3,(H,28,31);1,4-5,7H,2-3,6H2,(H,17,18);3-6,10,14H,7-8,12H2,1-2H3/t16-,18?;;10-/m0.0/s1
InChIKeyRLZZIRTUEYCIOE-CPPYAUKSSA-N
MW890.97 g/mol
LogP6.49
Rot. Bonds17

About 4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)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]phenol;N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid (PubChem CID 167657515) has the molecular formula C44H56F6N8O5 and a molecular weight of 890.97 g/mol. Its IUPAC name is 4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)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]phenol;N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
PubChem CID167657515
Molecular FormulaC44H56F6N8O5
Molecular Weight890.97 g/mol
Exact Mass890.43
IUPAC Name4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
SMILESCN(C)[C@H](CN)Cc1ccc(O)cc1.CN(C)[C@H](CNC(=O)CC(c1ncccn1)C1(C(F)(F)F)CC1)Cc1ccc(O)cc1.O=C(O)CC(c1ncccn1)C1(C(F)(F)F)CC1
InChIInChI=1S/C22H27F3N4O2.C11H11F3N2O2.C11H18N2O/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;12-11(13,14)10(2-3-10)7(6-8(17)18)9-15-4-1-5-16-9;1-13(2)10(8-12)7-9-3-5-11(14)6-4-9/h3-7,10-11,16,18,30H,8-9,12-14H2,1-2H3,(H,28,31);1,4-5,7H,2-3,6H2,(H,17,18);3-6,10,14H,7-8,12H2,1-2H3/t16-,18?;;10-/m0.0/s1
InChIKeyRLZZIRTUEYCIOE-CPPYAUKSSA-N
XLogP6.49
TPSA190.92 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.97
LogP ≤ 56.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)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]phenol;N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)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]phenol;N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid (CID 167657515) is 4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)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]phenol;N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)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]phenol;N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid is CN(C)[C@H](CN)Cc1ccc(O)cc1.CN(C)[C@H](CNC(=O)CC(c1ncccn1)C1(C(F)(F)F)CC1)Cc1ccc(O)cc1.O=C(O)CC(c1ncccn1)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-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The InChIKey is RLZZIRTUEYCIOE-CPPYAUKSSA-N. The full InChI is InChI=1S/C22H27F3N4O2.C11H11F3N2O2.C11H18N2O/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;12-11(13,14)10(2-3-10)7(6-8(17)18)9-15-4-1-5-16-9;1-13(2)10(8-12)7-9-3-5-11(14)6-4-9/h3-7,10-11,16,18,30H,8-9,12-14H2,1-2H3,(H,28,31);1,4-5,7H,2-3,6H2,(H,17,18);3-6,10,14H,7-8,12H2,1-2H3/t16-,18?;;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-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]phenol;N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)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 890.97 g/mol, XLogP of 6.49, 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]phenol;N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)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 167657515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).