(3S)-N-[(2S)-2-(dimethylamino)-3-[4-hydroxy-2-(trifluoromethyl)phenyl]propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide

C24H30F3N3O2 — CID 166025281

IUPAC(3S)-N-[(2S)-2-(dimethylamino)-3-[4-hydroxy-2-(trifluoromethyl)phenyl]propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide
SMILESCN(C)[C@H](CNC(=O)C[C@H](c1cccnc1)C1(C)CC1)Cc1ccc(O)cc1C(F)(F)F
InChIInChI=1S/C24H30F3N3O2/c1-23(8-9-23)20(17-5-4-10-28-14-17)13-22(32)29-15-18(30(2)3)11-16-6-7-19(31)12-21(16)24(25,26)27/h4-7,10,12,14,18,20,31H,8-9,11,13,15H2,1-3H3,(H,29,32)/t18-,20+/m0/s1
InChIKeyMDWUJVPIFUNQKB-AZUAARDMSA-N
MW449.52 g/mol
LogP4.37
Rot. Bonds9

About (3S)-N-[(2S)-2-(dimethylamino)-3-[4-hydroxy-2-(trifluoromethyl)phenyl]propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide

(3S)-N-[(2S)-2-(dimethylamino)-3-[4-hydroxy-2-(trifluoromethyl)phenyl]propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide (PubChem CID 166025281) has the molecular formula C24H30F3N3O2 and a molecular weight of 449.52 g/mol. Its IUPAC name is (3S)-N-[(2S)-2-(dimethylamino)-3-[4-hydroxy-2-(trifluoromethyl)phenyl]propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-2-(dimethylamino)-3-[4-hydroxy-2-(trifluoromethyl)phenyl]propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide
PubChem CID166025281
Molecular FormulaC24H30F3N3O2
Molecular Weight449.52 g/mol
Exact Mass449.23
IUPAC Name(3S)-N-[(2S)-2-(dimethylamino)-3-[4-hydroxy-2-(trifluoromethyl)phenyl]propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide
SMILESCN(C)[C@H](CNC(=O)C[C@H](c1cccnc1)C1(C)CC1)Cc1ccc(O)cc1C(F)(F)F
InChIInChI=1S/C24H30F3N3O2/c1-23(8-9-23)20(17-5-4-10-28-14-17)13-22(32)29-15-18(30(2)3)11-16-6-7-19(31)12-21(16)24(25,26)27/h4-7,10,12,14,18,20,31H,8-9,11,13,15H2,1-3H3,(H,29,32)/t18-,20+/m0/s1
InChIKeyMDWUJVPIFUNQKB-AZUAARDMSA-N
XLogP4.37
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-2-(dimethylamino)-3-[4-hydroxy-2-(trifluoromethyl)phenyl]propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide?
The IUPAC name of (3S)-N-[(2S)-2-(dimethylamino)-3-[4-hydroxy-2-(trifluoromethyl)phenyl]propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide (CID 166025281) is (3S)-N-[(2S)-2-(dimethylamino)-3-[4-hydroxy-2-(trifluoromethyl)phenyl]propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide.
What is the SMILES notation for (3S)-N-[(2S)-2-(dimethylamino)-3-[4-hydroxy-2-(trifluoromethyl)phenyl]propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide?
The canonical SMILES for (3S)-N-[(2S)-2-(dimethylamino)-3-[4-hydroxy-2-(trifluoromethyl)phenyl]propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide is CN(C)[C@H](CNC(=O)C[C@H](c1cccnc1)C1(C)CC1)Cc1ccc(O)cc1C(F)(F)F.
What is the InChIKey of (3S)-N-[(2S)-2-(dimethylamino)-3-[4-hydroxy-2-(trifluoromethyl)phenyl]propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide?
The InChIKey is MDWUJVPIFUNQKB-AZUAARDMSA-N. The full InChI is InChI=1S/C24H30F3N3O2/c1-23(8-9-23)20(17-5-4-10-28-14-17)13-22(32)29-15-18(30(2)3)11-16-6-7-19(31)12-21(16)24(25,26)27/h4-7,10,12,14,18,20,31H,8-9,11,13,15H2,1-3H3,(H,29,32)/t18-,20+/m0/s1.
What are the key properties of (3S)-N-[(2S)-2-(dimethylamino)-3-[4-hydroxy-2-(trifluoromethyl)phenyl]propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide?
(3S)-N-[(2S)-2-(dimethylamino)-3-[4-hydroxy-2-(trifluoromethyl)phenyl]propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide has a molecular weight of 449.52 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-2-(dimethylamino)-3-[4-hydroxy-2-(trifluoromethyl)phenyl]propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 166025281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).