(3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide

C24H30F3N3O2 — CID 166025529

IUPAC(3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1cc(O)ccc1C[C@@H](CNC(=O)C[C@H](c1cccnc1)C1(C(F)(F)F)CC1)N(C)C
InChIInChI=1S/C24H30F3N3O2/c1-16-11-20(31)7-6-17(16)12-19(30(2)3)15-29-22(32)13-21(18-5-4-10-28-14-18)23(8-9-23)24(25,26)27/h4-7,10-11,14,19,21,31H,8-9,12-13,15H2,1-3H3,(H,29,32)/t19-,21+/m0/s1
InChIKeyYWMZYRQWDRZWKC-PZJWPPBQSA-N
MW449.52 g/mol
LogP4.20
Rot. Bonds9

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

(3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (PubChem CID 166025529) has the molecular formula C24H30F3N3O2 and a molecular weight of 449.52 g/mol. Its IUPAC name is (3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
PubChem CID166025529
Molecular FormulaC24H30F3N3O2
Molecular Weight449.52 g/mol
Exact Mass449.23
IUPAC Name(3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1cc(O)ccc1C[C@@H](CNC(=O)C[C@H](c1cccnc1)C1(C(F)(F)F)CC1)N(C)C
InChIInChI=1S/C24H30F3N3O2/c1-16-11-20(31)7-6-17(16)12-19(30(2)3)15-29-22(32)13-21(18-5-4-10-28-14-18)23(8-9-23)24(25,26)27/h4-7,10-11,14,19,21,31H,8-9,12-13,15H2,1-3H3,(H,29,32)/t19-,21+/m0/s1
InChIKeyYWMZYRQWDRZWKC-PZJWPPBQSA-N
XLogP4.20
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 ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The IUPAC name of (3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (CID 166025529) is (3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide.
What is the SMILES notation for (3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The canonical SMILES for (3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide is Cc1cc(O)ccc1C[C@@H](CNC(=O)C[C@H](c1cccnc1)C1(C(F)(F)F)CC1)N(C)C.
What is the InChIKey of (3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The InChIKey is YWMZYRQWDRZWKC-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H30F3N3O2/c1-16-11-20(31)7-6-17(16)12-19(30(2)3)15-29-22(32)13-21(18-5-4-10-28-14-18)23(8-9-23)24(25,26)27/h4-7,10-11,14,19,21,31H,8-9,12-13,15H2,1-3H3,(H,29,32)/t19-,21+/m0/s1.
What are the key properties of (3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
(3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide has a molecular weight of 449.52 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide is sourced from PubChem (CID 166025529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).