N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide

C25H32F3N3O3 — CID 165404982

IUPACN-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCOc1ccc(C(CC(=O)NC[C@H](Cc2ccc(O)cc2C)N(C)C)C2(C(F)(F)F)CC2)cn1
InChIInChI=1S/C25H32F3N3O3/c1-16-11-20(32)7-5-17(16)12-19(31(2)3)15-29-22(33)13-21(24(9-10-24)25(26,27)28)18-6-8-23(34-4)30-14-18/h5-8,11,14,19,21,32H,9-10,12-13,15H2,1-4H3,(H,29,33)/t19-,21?/m0/s1
InChIKeyAAYMVEXHWNVKBO-ZQRQZVKFSA-N
MW479.54 g/mol
LogP4.21
Rot. Bonds10

About N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide

N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide (PubChem CID 165404982) has the molecular formula C25H32F3N3O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
PubChem CID165404982
Molecular FormulaC25H32F3N3O3
Molecular Weight479.54 g/mol
Exact Mass479.24
IUPAC NameN-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCOc1ccc(C(CC(=O)NC[C@H](Cc2ccc(O)cc2C)N(C)C)C2(C(F)(F)F)CC2)cn1
InChIInChI=1S/C25H32F3N3O3/c1-16-11-20(32)7-5-17(16)12-19(31(2)3)15-29-22(33)13-21(24(9-10-24)25(26,27)28)18-6-8-23(34-4)30-14-18/h5-8,11,14,19,21,32H,9-10,12-13,15H2,1-4H3,(H,29,33)/t19-,21?/m0/s1
InChIKeyAAYMVEXHWNVKBO-ZQRQZVKFSA-N
XLogP4.21
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The IUPAC name of N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide (CID 165404982) is N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide.
What is the SMILES notation for N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The canonical SMILES for N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide is COc1ccc(C(CC(=O)NC[C@H](Cc2ccc(O)cc2C)N(C)C)C2(C(F)(F)F)CC2)cn1.
What is the InChIKey of N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The InChIKey is AAYMVEXHWNVKBO-ZQRQZVKFSA-N. The full InChI is InChI=1S/C25H32F3N3O3/c1-16-11-20(32)7-5-17(16)12-19(31(2)3)15-29-22(33)13-21(24(9-10-24)25(26,27)28)18-6-8-23(34-4)30-14-18/h5-8,11,14,19,21,32H,9-10,12-13,15H2,1-4H3,(H,29,33)/t19-,21?/m0/s1.
What are the key properties of N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide has a molecular weight of 479.54 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide is sourced from PubChem (CID 165404982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).