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

C24H30F3N3O2 — CID 165405100

IUPACN-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1cc(O)ccc1C[C@@H](CNC(=O)CC(c1ccncc1)C1(C(F)(F)F)CC1)N(C)C
InChIInChI=1S/C24H30F3N3O2/c1-16-12-20(31)5-4-18(16)13-19(30(2)3)15-29-22(32)14-21(17-6-10-28-11-7-17)23(8-9-23)24(25,26)27/h4-7,10-12,19,21,31H,8-9,13-15H2,1-3H3,(H,29,32)/t19-,21?/m0/s1
InChIKeyOHIPGJQONMEKNP-ZQRQZVKFSA-N
MW449.52 g/mol
LogP4.20
Rot. Bonds9

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

N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (PubChem CID 165405100) has the molecular formula C24H30F3N3O2 and a molecular weight of 449.52 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
PubChem CID165405100
Molecular FormulaC24H30F3N3O2
Molecular Weight449.52 g/mol
Exact Mass449.23
IUPAC NameN-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1cc(O)ccc1C[C@@H](CNC(=O)CC(c1ccncc1)C1(C(F)(F)F)CC1)N(C)C
InChIInChI=1S/C24H30F3N3O2/c1-16-12-20(31)5-4-18(16)13-19(30(2)3)15-29-22(32)14-21(17-6-10-28-11-7-17)23(8-9-23)24(25,26)27/h4-7,10-12,19,21,31H,8-9,13-15H2,1-3H3,(H,29,32)/t19-,21?/m0/s1
InChIKeyOHIPGJQONMEKNP-ZQRQZVKFSA-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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Related Compounds

(2R)-N'-hydroxy-N-[(2R)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-2-(2-methylpropyl)butanediamide
CID 44311313
(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-2-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 127048683
(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 127050532
(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-4-pyridin-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 127052128
(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-4-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 127052129
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(pyridin-4-ylmethyl)propanamide
CID 17540194
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(pyridin-2-ylmethyl)propanamide
CID 17543573
N-((1r,4r)-4-(4-hydroxyphenyl)cyclohexyl)-3-(pyridin-2-yl)propanamide
CID 44433701
H-Tyr-D-Lys(1)-4Pal-Tyr-Gly-(1)
CID 127041939
(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-4-pyridin-4-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 127050866
3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N-[(pyridin-3-yl)methyl]propanamide
CID 24538484
(R)-N-((S)-2-(dimethylamino)-3-(4-hydroxy-2-(trifluoromethyl)phenyl)propyl)-3-(pyridin-3-yl)-3-(1-(trifluoromethyl)cyclopropyl) propanamide
CID 166025374

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The IUPAC name of N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (CID 165405100) is N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide.
What is the SMILES notation for N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The canonical SMILES for N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide is Cc1cc(O)ccc1C[C@@H](CNC(=O)CC(c1ccncc1)C1(C(F)(F)F)CC1)N(C)C.
What is the InChIKey of N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The InChIKey is OHIPGJQONMEKNP-ZQRQZVKFSA-N. The full InChI is InChI=1S/C24H30F3N3O2/c1-16-12-20(31)5-4-18(16)13-19(30(2)3)15-29-22(32)14-21(17-6-10-28-11-7-17)23(8-9-23)24(25,26)27/h4-7,10-12,19,21,31H,8-9,13-15H2,1-3H3,(H,29,32)/t19-,21?/m0/s1.
What are the key properties of N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyridin-4-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 N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide is sourced from PubChem (CID 165405100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).