4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N-methylbenzamide

C26H36FN3O2 — CID 165405390

IUPAC4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(C[C@@H](CNC(=O)C[C@H](c2ccccc2)C(C)(C)C)N(C)C)cc1F
InChIInChI=1S/C26H36FN3O2/c1-26(2,3)22(19-10-8-7-9-11-19)16-24(31)29-17-20(30(5)6)14-18-12-13-21(23(27)15-18)25(32)28-4/h7-13,15,20,22H,14,16-17H2,1-6H3,(H,28,32)(H,29,31)/t20-,22+/m0/s1
InChIKeyQVWYWCRPQNKBMQ-RBBKRZOGSA-N
MW441.59 g/mol
LogP3.99
Rot. Bonds9

About 4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N-methylbenzamide

4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N-methylbenzamide (PubChem CID 165405390) has the molecular formula C26H36FN3O2 and a molecular weight of 441.59 g/mol. Its IUPAC name is 4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N-methylbenzamide
PubChem CID165405390
Molecular FormulaC26H36FN3O2
Molecular Weight441.59 g/mol
Exact Mass441.28
IUPAC Name4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(C[C@@H](CNC(=O)C[C@H](c2ccccc2)C(C)(C)C)N(C)C)cc1F
InChIInChI=1S/C26H36FN3O2/c1-26(2,3)22(19-10-8-7-9-11-19)16-24(31)29-17-20(30(5)6)14-18-12-13-21(23(27)15-18)25(32)28-4/h7-13,15,20,22H,14,16-17H2,1-6H3,(H,28,32)(H,29,31)/t20-,22+/m0/s1
InChIKeyQVWYWCRPQNKBMQ-RBBKRZOGSA-N
XLogP3.99
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N-methylbenzamide with MolForge

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Related Compounds

4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N,5-dimethylbenzamide
CID 165404934
4-[(2S)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]-2-pyrrolidin-1-ylpropyl]-2-fluoro-N-methylbenzamide
CID 165405253
(3R)-N-[(2S)-2-(diethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-4,4-dimethyl-3-phenylpentanamide
CID 167567898
(3R)-N-[(2S)-3-(3-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-4,4-dimethyl-3-phenylpentanamide
CID 167711118
4-[(2S)-3-(benzylcarbamoylamino)-2-(dimethylamino)propyl]-2-fluoro-N-methylbenzamide
CID 139568894
4-[2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
CID 175526182
4-bromo-N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-2-fluorobenzamide
CID 34957506
4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4-methyl-3-pyridin-3-ylpentanoyl]amino]propyl]-2-fluorobenzamide;(3S)-4-methyl-3-pyridin-3-ylpentanoic acid
CID 167556170
4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-methyl-3-phenylcyclopropene-1-carbonyl]amino]propyl]-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
CID 167094167
N-[3-(4-amino-3-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide
CID 175526217
3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid
CID 158706666
(3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 167631600

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N-methylbenzamide (CID 165405390) is 4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N-methylbenzamide is CNC(=O)c1ccc(C[C@@H](CNC(=O)C[C@H](c2ccccc2)C(C)(C)C)N(C)C)cc1F.
What is the InChIKey of 4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N-methylbenzamide?
The InChIKey is QVWYWCRPQNKBMQ-RBBKRZOGSA-N. The full InChI is InChI=1S/C26H36FN3O2/c1-26(2,3)22(19-10-8-7-9-11-19)16-24(31)29-17-20(30(5)6)14-18-12-13-21(23(27)15-18)25(32)28-4/h7-13,15,20,22H,14,16-17H2,1-6H3,(H,28,32)(H,29,31)/t20-,22+/m0/s1.
What are the key properties of 4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N-methylbenzamide?
4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N-methylbenzamide has a molecular weight of 441.59 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 165405390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).