N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-fluoro-4-(trifluoromethyl)benzamide

C21H24F4N2O2 — CID 139568921

IUPACN-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-fluoro-4-(trifluoromethyl)benzamide
SMILESCc1cc(O)cc(C)c1C[C@@H](CNC(=O)c1ccc(C(F)(F)F)c(F)c1)N(C)C
InChIInChI=1S/C21H24F4N2O2/c1-12-7-16(28)8-13(2)17(12)10-15(27(3)4)11-26-20(29)14-5-6-18(19(22)9-14)21(23,24)25/h5-9,15,28H,10-11H2,1-4H3,(H,26,29)/t15-/m0/s1
InChIKeyLZIODDHHQZDESY-HNNXBMFYSA-N
MW412.43 g/mol
LogP4.07
Rot. Bonds6

About N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-fluoro-4-(trifluoromethyl)benzamide

N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-fluoro-4-(trifluoromethyl)benzamide (PubChem CID 139568921) has the molecular formula C21H24F4N2O2 and a molecular weight of 412.43 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-fluoro-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-fluoro-4-(trifluoromethyl)benzamide
PubChem CID139568921
Molecular FormulaC21H24F4N2O2
Molecular Weight412.43 g/mol
Exact Mass412.18
IUPAC NameN-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-fluoro-4-(trifluoromethyl)benzamide
SMILESCc1cc(O)cc(C)c1C[C@@H](CNC(=O)c1ccc(C(F)(F)F)c(F)c1)N(C)C
InChIInChI=1S/C21H24F4N2O2/c1-12-7-16(28)8-13(2)17(12)10-15(27(3)4)11-26-20(29)14-5-6-18(19(22)9-14)21(23,24)25/h5-9,15,28H,10-11H2,1-4H3,(H,26,29)/t15-/m0/s1
InChIKeyLZIODDHHQZDESY-HNNXBMFYSA-N
XLogP4.07
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2S)-3-[(3-chloro-4-fluorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide
CID 139569041
4-[(2S)-3-[(3-chlorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide
CID 139568835
3,4-dichloro-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]benzamide
CID 158287477
3-fluoro-N-(iodomethyl)-4-(trifluoromethyl)benzamide
CID 162579994
N-(3-aminopropyl)-3-fluoro-4-(trifluoromethyl)benzamide
CID 118973559
bis[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 140930579
3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-hydroxypropanoic acid
CID 66165014
4-fluoro-N-(2-hydroxy-4-methylpentyl)-3-(trifluoromethyl)benzamide
CID 103771258
(2S)-3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 107833177
3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 66166822
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)benzamide
CID 65037242
N-[2-(dimethylamino)propyl]-4-hydrazinyl-3-(trifluoromethyl)benzamide
CID 62247665

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-fluoro-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-fluoro-4-(trifluoromethyl)benzamide (CID 139568921) is N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-fluoro-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-fluoro-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-fluoro-4-(trifluoromethyl)benzamide is Cc1cc(O)cc(C)c1C[C@@H](CNC(=O)c1ccc(C(F)(F)F)c(F)c1)N(C)C.
What is the InChIKey of N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-fluoro-4-(trifluoromethyl)benzamide?
The InChIKey is LZIODDHHQZDESY-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24F4N2O2/c1-12-7-16(28)8-13(2)17(12)10-15(27(3)4)11-26-20(29)14-5-6-18(19(22)9-14)21(23,24)25/h5-9,15,28H,10-11H2,1-4H3,(H,26,29)/t15-/m0/s1.
What are the key properties of N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-fluoro-4-(trifluoromethyl)benzamide?
N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-fluoro-4-(trifluoromethyl)benzamide has a molecular weight of 412.43 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-fluoro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 139568921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).