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

C22H26ClF3N4O2 — CID 165405210

IUPACN-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCN(C)[C@H](CNC(=O)CC(c1ncccn1)C1(C(F)(F)F)CC1)Cc1ccc(O)c(Cl)c1
InChIInChI=1S/C22H26ClF3N4O2/c1-30(2)15(10-14-4-5-18(31)17(23)11-14)13-29-19(32)12-16(20-27-8-3-9-28-20)21(6-7-21)22(24,25)26/h3-5,8-9,11,15-16,31H,6-7,10,12-13H2,1-2H3,(H,29,32)/t15-,16?/m0/s1
InChIKeyKSPPIISMGLEIKD-VYRBHSGPSA-N
MW470.92 g/mol
LogP3.94
Rot. Bonds9

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

N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (PubChem CID 165405210) has the molecular formula C22H26ClF3N4O2 and a molecular weight of 470.92 g/mol. Its IUPAC name is N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide.

Molecular Properties

Compound NameN-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
PubChem CID165405210
Molecular FormulaC22H26ClF3N4O2
Molecular Weight470.92 g/mol
Exact Mass470.17
IUPAC NameN-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCN(C)[C@H](CNC(=O)CC(c1ncccn1)C1(C(F)(F)F)CC1)Cc1ccc(O)c(Cl)c1
InChIInChI=1S/C22H26ClF3N4O2/c1-30(2)15(10-14-4-5-18(31)17(23)11-14)13-29-19(32)12-16(20-27-8-3-9-28-20)21(6-7-21)22(24,25)26/h3-5,8-9,11,15-16,31H,6-7,10,12-13H2,1-2H3,(H,29,32)/t15-,16?/m0/s1
InChIKeyKSPPIISMGLEIKD-VYRBHSGPSA-N
XLogP3.94
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.92
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The IUPAC name of N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (CID 165405210) is N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide.
What is the SMILES notation for N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The canonical SMILES for N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide is CN(C)[C@H](CNC(=O)CC(c1ncccn1)C1(C(F)(F)F)CC1)Cc1ccc(O)c(Cl)c1.
What is the InChIKey of N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The InChIKey is KSPPIISMGLEIKD-VYRBHSGPSA-N. The full InChI is InChI=1S/C22H26ClF3N4O2/c1-30(2)15(10-14-4-5-18(31)17(23)11-14)13-29-19(32)12-16(20-27-8-3-9-28-20)21(6-7-21)22(24,25)26/h3-5,8-9,11,15-16,31H,6-7,10,12-13H2,1-2H3,(H,29,32)/t15-,16?/m0/s1.
What are the key properties of N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide has a molecular weight of 470.92 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide is sourced from PubChem (CID 165405210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).