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

C23H28F3N3O2 — CID 165405243

IUPACN-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCN(C)[C@H](CNC(=O)CC(c1cccnc1)C1(C(F)(F)F)CC1)Cc1ccc(O)cc1
InChIInChI=1S/C23H28F3N3O2/c1-29(2)18(12-16-5-7-19(30)8-6-16)15-28-21(31)13-20(17-4-3-11-27-14-17)22(9-10-22)23(24,25)26/h3-8,11,14,18,20,30H,9-10,12-13,15H2,1-2H3,(H,28,31)/t18-,20?/m0/s1
InChIKeyDYNGUTJHWCKKPA-LROBGIAVSA-N
MW435.49 g/mol
LogP3.89
Rot. Bonds9

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

N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (PubChem CID 165405243) has the molecular formula C23H28F3N3O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
PubChem CID165405243
Molecular FormulaC23H28F3N3O2
Molecular Weight435.49 g/mol
Exact Mass435.21
IUPAC NameN-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCN(C)[C@H](CNC(=O)CC(c1cccnc1)C1(C(F)(F)F)CC1)Cc1ccc(O)cc1
InChIInChI=1S/C23H28F3N3O2/c1-29(2)18(12-16-5-7-19(30)8-6-16)15-28-21(31)13-20(17-4-3-11-27-14-17)22(9-10-22)23(24,25)26/h3-8,11,14,18,20,30H,9-10,12-13,15H2,1-2H3,(H,28,31)/t18-,20?/m0/s1
InChIKeyDYNGUTJHWCKKPA-LROBGIAVSA-N
XLogP3.89
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.89
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-methyl-4-pyridin-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 127052128
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-pyridin-4-ylpropanamide
CID 24818296
3-(2-hydroxy-5-methylphenyl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 2965131
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyridin-2-ylethyl)propanamide
CID 4879890
acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]pentanamide
CID 14485209
acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]pentanamide
CID 14485212
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
(S)-3-((S)-2-{(S)-2-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-propionylamino}-3-pyridin-3-yl-propionylamino)-N-{(S)-1-[(S)-1-(carbamoylmethyl-carbamoyl)-2-methyl-propylcarbamoyl]-2-methyl-propyl}-succinamic acid
CID 44274561
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-4-ylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 44345702
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 44345804

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The IUPAC name of N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (CID 165405243) is N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide.
What is the SMILES notation for N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The canonical SMILES for N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide is CN(C)[C@H](CNC(=O)CC(c1cccnc1)C1(C(F)(F)F)CC1)Cc1ccc(O)cc1.
What is the InChIKey of N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The InChIKey is DYNGUTJHWCKKPA-LROBGIAVSA-N. The full InChI is InChI=1S/C23H28F3N3O2/c1-29(2)18(12-16-5-7-19(30)8-6-16)15-28-21(31)13-20(17-4-3-11-27-14-17)22(9-10-22)23(24,25)26/h3-8,11,14,18,20,30H,9-10,12-13,15H2,1-2H3,(H,28,31)/t18-,20?/m0/s1.
What are the key properties of N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide has a molecular weight of 435.49 g/mol, XLogP of 3.89, 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-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide is sourced from PubChem (CID 165405243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).