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

C25H32F3N3O2 — CID 166025563

IUPACN-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1cc(O)cc(C)c1C[C@@H](CNC(=O)CC(c1cccnc1)C1(C(F)(F)F)CC1)N(C)C
InChIInChI=1S/C25H32F3N3O2/c1-16-10-20(32)11-17(2)21(16)12-19(31(3)4)15-30-23(33)13-22(18-6-5-9-29-14-18)24(7-8-24)25(26,27)28/h5-6,9-11,14,19,22,32H,7-8,12-13,15H2,1-4H3,(H,30,33)/t19-,22?/m0/s1
InChIKeyKFHFLVPDAHBBRL-YDNXMHBPSA-N
MW463.54 g/mol
LogP4.51
Rot. Bonds9

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

N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (PubChem CID 166025563) has the molecular formula C25H32F3N3O2 and a molecular weight of 463.54 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
PubChem CID166025563
Molecular FormulaC25H32F3N3O2
Molecular Weight463.54 g/mol
Exact Mass463.24
IUPAC NameN-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1cc(O)cc(C)c1C[C@@H](CNC(=O)CC(c1cccnc1)C1(C(F)(F)F)CC1)N(C)C
InChIInChI=1S/C25H32F3N3O2/c1-16-10-20(32)11-17(2)21(16)12-19(31(3)4)15-30-23(33)13-22(18-6-5-9-29-14-18)24(7-8-24)25(26,27)28/h5-6,9-11,14,19,22,32H,7-8,12-13,15H2,1-4H3,(H,30,33)/t19-,22?/m0/s1
InChIKeyKFHFLVPDAHBBRL-YDNXMHBPSA-N
XLogP4.51
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The IUPAC name of N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (CID 166025563) is N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide.
What is the SMILES notation for N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The canonical SMILES for N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide is Cc1cc(O)cc(C)c1C[C@@H](CNC(=O)CC(c1cccnc1)C1(C(F)(F)F)CC1)N(C)C.
What is the InChIKey of N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The InChIKey is KFHFLVPDAHBBRL-YDNXMHBPSA-N. The full InChI is InChI=1S/C25H32F3N3O2/c1-16-10-20(32)11-17(2)21(16)12-19(31(3)4)15-30-23(33)13-22(18-6-5-9-29-14-18)24(7-8-24)25(26,27)28/h5-6,9-11,14,19,22,32H,7-8,12-13,15H2,1-4H3,(H,30,33)/t19-,22?/m0/s1.
What are the key properties of N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide has a molecular weight of 463.54 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide is sourced from PubChem (CID 166025563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).