3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide

C24H30ClF3N4O2 — CID 165405415

IUPAC3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1cc(O)cc(C)c1C[C@@H](CNC(=O)CC(c1ncc(Cl)cn1)C1(C(F)(F)F)CC1)N(C)C
InChIInChI=1S/C24H30ClF3N4O2/c1-14-7-18(33)8-15(2)19(14)9-17(32(3)4)13-29-21(34)10-20(22-30-11-16(25)12-31-22)23(5-6-23)24(26,27)28/h7-8,11-12,17,20,33H,5-6,9-10,13H2,1-4H3,(H,29,34)/t17-,20?/m0/s1
InChIKeyXLZYBTINYRXHBY-DIMJTDRSSA-N
MW498.98 g/mol
LogP4.56
Rot. Bonds9

About 3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide

3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide (PubChem CID 165405415) has the molecular formula C24H30ClF3N4O2 and a molecular weight of 498.98 g/mol. Its IUPAC name is 3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide.

Molecular Properties

Compound Name3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide
PubChem CID165405415
Molecular FormulaC24H30ClF3N4O2
Molecular Weight498.98 g/mol
Exact Mass498.20
IUPAC Name3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1cc(O)cc(C)c1C[C@@H](CNC(=O)CC(c1ncc(Cl)cn1)C1(C(F)(F)F)CC1)N(C)C
InChIInChI=1S/C24H30ClF3N4O2/c1-14-7-18(33)8-15(2)19(14)9-17(32(3)4)13-29-21(34)10-20(22-30-11-16(25)12-31-22)23(5-6-23)24(26,27)28/h7-8,11-12,17,20,33H,5-6,9-10,13H2,1-4H3,(H,29,34)/t17-,20?/m0/s1
InChIKeyXLZYBTINYRXHBY-DIMJTDRSSA-N
XLogP4.56
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.98
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The IUPAC name of 3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide (CID 165405415) is 3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide.
What is the SMILES notation for 3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The canonical SMILES for 3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide is Cc1cc(O)cc(C)c1C[C@@H](CNC(=O)CC(c1ncc(Cl)cn1)C1(C(F)(F)F)CC1)N(C)C.
What is the InChIKey of 3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The InChIKey is XLZYBTINYRXHBY-DIMJTDRSSA-N. The full InChI is InChI=1S/C24H30ClF3N4O2/c1-14-7-18(33)8-15(2)19(14)9-17(32(3)4)13-29-21(34)10-20(22-30-11-16(25)12-31-22)23(5-6-23)24(26,27)28/h7-8,11-12,17,20,33H,5-6,9-10,13H2,1-4H3,(H,29,34)/t17-,20?/m0/s1.
What are the key properties of 3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide has a molecular weight of 498.98 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloropyrimidin-2-yl)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide is sourced from PubChem (CID 165405415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).