(2S)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)-N-[(2S)-4-hydroxy-3,3-dimethyl-2-phenylbutyl]acetamide

C23H28ClFN2O3 — CID 99783898

IUPAC(2S)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)-N-[(2S)-4-hydroxy-3,3-dimethyl-2-phenylbutyl]acetamide
SMILESCC(=O)N(C)[C@H](C(=O)NC[C@@H](c1ccccc1)C(C)(C)CO)c1c(F)cccc1Cl
InChIInChI=1S/C23H28ClFN2O3/c1-15(29)27(4)21(20-18(24)11-8-12-19(20)25)22(30)26-13-17(23(2,3)14-28)16-9-6-5-7-10-16/h5-12,17,21,28H,13-14H2,1-4H3,(H,26,30)/t17-,21-/m0/s1
InChIKeyNEDRJUTVJWFCSY-UWJYYQICSA-N
MW434.94 g/mol
LogP3.92
Rot. Bonds8

About (2S)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)-N-[(2S)-4-hydroxy-3,3-dimethyl-2-phenylbutyl]acetamide

(2S)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)-N-[(2S)-4-hydroxy-3,3-dimethyl-2-phenylbutyl]acetamide (PubChem CID 99783898) has the molecular formula C23H28ClFN2O3 and a molecular weight of 434.94 g/mol. Its IUPAC name is (2S)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)-N-[(2S)-4-hydroxy-3,3-dimethyl-2-phenylbutyl]acetamide.

Molecular Properties

Compound Name(2S)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)-N-[(2S)-4-hydroxy-3,3-dimethyl-2-phenylbutyl]acetamide
PubChem CID99783898
Molecular FormulaC23H28ClFN2O3
Molecular Weight434.94 g/mol
Exact Mass434.18
IUPAC Name(2S)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)-N-[(2S)-4-hydroxy-3,3-dimethyl-2-phenylbutyl]acetamide
SMILESCC(=O)N(C)[C@H](C(=O)NC[C@@H](c1ccccc1)C(C)(C)CO)c1c(F)cccc1Cl
InChIInChI=1S/C23H28ClFN2O3/c1-15(29)27(4)21(20-18(24)11-8-12-19(20)25)22(30)26-13-17(23(2,3)14-28)16-9-6-5-7-10-16/h5-12,17,21,28H,13-14H2,1-4H3,(H,26,30)/t17-,21-/m0/s1
InChIKeyNEDRJUTVJWFCSY-UWJYYQICSA-N
XLogP3.92
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.94
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 99783779
(2R)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)-N-methyl-N-(pyridin-2-ylmethyl)acetamide
CID 99783869
N-[3-[[[(2S)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 99783860
2-[acetyl(methyl)amino]-2-(2,6-dichlorophenyl)acetic acid
CID 63703488
2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 71874577
2-[acetyl-[(4-fluorophenyl)methyl]amino]-N-[(2-chlorophenyl)methyl]-2-phenylacetamide
CID 133238116
(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)-N-(3-methyl-2-pyridinyl)acetamide
CID 96508184
tert-butyl N-[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]-N-methylcarbamate
CID 82023515
2-[acetyl(methyl)amino]-2-(3-chloro-2-fluorophenyl)acetic acid
CID 114488209
4-[[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)acetyl]amino]-N,N-diethylbenzamide
CID 71874582
(4R)-4-(2-chloro-6-hydroxyphenyl)-4-phenylbutan-2-one
CID 122398641
(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide
CID 97200430

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)-N-[(2S)-4-hydroxy-3,3-dimethyl-2-phenylbutyl]acetamide?
The IUPAC name of (2S)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)-N-[(2S)-4-hydroxy-3,3-dimethyl-2-phenylbutyl]acetamide (CID 99783898) is (2S)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)-N-[(2S)-4-hydroxy-3,3-dimethyl-2-phenylbutyl]acetamide.
What is the SMILES notation for (2S)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)-N-[(2S)-4-hydroxy-3,3-dimethyl-2-phenylbutyl]acetamide?
The canonical SMILES for (2S)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)-N-[(2S)-4-hydroxy-3,3-dimethyl-2-phenylbutyl]acetamide is CC(=O)N(C)[C@H](C(=O)NC[C@@H](c1ccccc1)C(C)(C)CO)c1c(F)cccc1Cl.
What is the InChIKey of (2S)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)-N-[(2S)-4-hydroxy-3,3-dimethyl-2-phenylbutyl]acetamide?
The InChIKey is NEDRJUTVJWFCSY-UWJYYQICSA-N. The full InChI is InChI=1S/C23H28ClFN2O3/c1-15(29)27(4)21(20-18(24)11-8-12-19(20)25)22(30)26-13-17(23(2,3)14-28)16-9-6-5-7-10-16/h5-12,17,21,28H,13-14H2,1-4H3,(H,26,30)/t17-,21-/m0/s1.
What are the key properties of (2S)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)-N-[(2S)-4-hydroxy-3,3-dimethyl-2-phenylbutyl]acetamide?
(2S)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)-N-[(2S)-4-hydroxy-3,3-dimethyl-2-phenylbutyl]acetamide has a molecular weight of 434.94 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)-N-[(2S)-4-hydroxy-3,3-dimethyl-2-phenylbutyl]acetamide is sourced from PubChem (CID 99783898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).