(3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide

C24H30F3N3O2 — CID 165405043

IUPAC(3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1ccc([C@@H](CC(=O)NC[C@H](Cc2ccc(O)cc2)N(C)C)C2(C(F)(F)F)CC2)cn1
InChIInChI=1S/C24H30F3N3O2/c1-16-4-7-18(14-28-16)21(23(10-11-23)24(25,26)27)13-22(32)29-15-19(30(2)3)12-17-5-8-20(31)9-6-17/h4-9,14,19,21,31H,10-13,15H2,1-3H3,(H,29,32)/t19-,21+/m0/s1
InChIKeyVKBNCNZNPVYPND-PZJWPPBQSA-N
MW449.52 g/mol
LogP4.20
Rot. Bonds9

About (3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide

(3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide (PubChem CID 165405043) 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-hydroxyphenyl)propyl]-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
PubChem CID165405043
Molecular FormulaC24H30F3N3O2
Molecular Weight449.52 g/mol
Exact Mass449.23
IUPAC Name(3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1ccc([C@@H](CC(=O)NC[C@H](Cc2ccc(O)cc2)N(C)C)C2(C(F)(F)F)CC2)cn1
InChIInChI=1S/C24H30F3N3O2/c1-16-4-7-18(14-28-16)21(23(10-11-23)24(25,26)27)13-22(32)29-15-19(30(2)3)12-17-5-8-20(31)9-6-17/h4-9,14,19,21,31H,10-13,15H2,1-3H3,(H,29,32)/t19-,21+/m0/s1
InChIKeyVKBNCNZNPVYPND-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-hydroxyphenyl)propyl]-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The IUPAC name of (3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide (CID 165405043) is (3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide.
What is the SMILES notation for (3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The canonical SMILES for (3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide is Cc1ccc([C@@H](CC(=O)NC[C@H](Cc2ccc(O)cc2)N(C)C)C2(C(F)(F)F)CC2)cn1.
What is the InChIKey of (3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The InChIKey is VKBNCNZNPVYPND-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H30F3N3O2/c1-16-4-7-18(14-28-16)21(23(10-11-23)24(25,26)27)13-22(32)29-15-19(30(2)3)12-17-5-8-20(31)9-6-17/h4-9,14,19,21,31H,10-13,15H2,1-3H3,(H,29,32)/t19-,21+/m0/s1.
What are the key properties of (3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
(3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(6-methyl-3-pyridinyl)-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-hydroxyphenyl)propyl]-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide is sourced from PubChem (CID 165405043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).