4-[(2S)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]-2-pyrrolidin-1-ylpropyl]-2-fluoro-N-methylbenzamide

C28H38FN3O2 — CID 165405253

IUPAC4-[(2S)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]-2-pyrrolidin-1-ylpropyl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(C[C@@H](CNC(=O)C[C@H](c2ccccc2)C(C)(C)C)N2CCCC2)cc1F
InChIInChI=1S/C28H38FN3O2/c1-28(2,3)24(21-10-6-5-7-11-21)18-26(33)31-19-22(32-14-8-9-15-32)16-20-12-13-23(25(29)17-20)27(34)30-4/h5-7,10-13,17,22,24H,8-9,14-16,18-19H2,1-4H3,(H,30,34)(H,31,33)/t22-,24+/m0/s1
InChIKeyVOBMFFQCEXJDAE-LADGPHEKSA-N
MW467.63 g/mol
LogP4.53
Rot. Bonds9

About 4-[(2S)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]-2-pyrrolidin-1-ylpropyl]-2-fluoro-N-methylbenzamide

4-[(2S)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]-2-pyrrolidin-1-ylpropyl]-2-fluoro-N-methylbenzamide (PubChem CID 165405253) has the molecular formula C28H38FN3O2 and a molecular weight of 467.63 g/mol. Its IUPAC name is 4-[(2S)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]-2-pyrrolidin-1-ylpropyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[(2S)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]-2-pyrrolidin-1-ylpropyl]-2-fluoro-N-methylbenzamide
PubChem CID165405253
Molecular FormulaC28H38FN3O2
Molecular Weight467.63 g/mol
Exact Mass467.29
IUPAC Name4-[(2S)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]-2-pyrrolidin-1-ylpropyl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(C[C@@H](CNC(=O)C[C@H](c2ccccc2)C(C)(C)C)N2CCCC2)cc1F
InChIInChI=1S/C28H38FN3O2/c1-28(2,3)24(21-10-6-5-7-11-21)18-26(33)31-19-22(32-14-8-9-15-32)16-20-12-13-23(25(29)17-20)27(34)30-4/h5-7,10-13,17,22,24H,8-9,14-16,18-19H2,1-4H3,(H,30,34)(H,31,33)/t22-,24+/m0/s1
InChIKeyVOBMFFQCEXJDAE-LADGPHEKSA-N
XLogP4.53
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.63
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N-methylbenzamide
CID 165405390
4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N,5-dimethylbenzamide
CID 165404934
(3R)-N-[(2S)-2-(diethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-4,4-dimethyl-3-phenylpentanamide
CID 167567898
3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid
CID 158706666
(3R)-N-[(2S)-3-(3-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-4,4-dimethyl-3-phenylpentanamide
CID 167711118
3-fluoro-N-(3-phenyl-2-pyrrolidin-1-ylpropyl)benzamide
CID 110403888
2-fluoro-N-[2-(4-methylpiperazin-1-yl)-3-phenylpropyl]benzamide
CID 110404026
methyl N-(3-phenyl-2-piperidin-1-ylpropyl)carbamate
CID 110403986
3-acetamido-N-(3-phenyl-2-piperidin-1-ylpropyl)propanamide
CID 110420824
4-[(2S)-3-(benzylcarbamoylamino)-2-(dimethylamino)propyl]-2-fluoro-N-methylbenzamide
CID 139568894
2-(3-fluorophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 51179557
3,3-dimethyl-N-[2-(4-methylpiperazin-1-yl)-3-phenylpropyl]butanamide
CID 110404076

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]-2-pyrrolidin-1-ylpropyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-[(2S)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]-2-pyrrolidin-1-ylpropyl]-2-fluoro-N-methylbenzamide (CID 165405253) is 4-[(2S)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]-2-pyrrolidin-1-ylpropyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[(2S)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]-2-pyrrolidin-1-ylpropyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[(2S)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]-2-pyrrolidin-1-ylpropyl]-2-fluoro-N-methylbenzamide is CNC(=O)c1ccc(C[C@@H](CNC(=O)C[C@H](c2ccccc2)C(C)(C)C)N2CCCC2)cc1F.
What is the InChIKey of 4-[(2S)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]-2-pyrrolidin-1-ylpropyl]-2-fluoro-N-methylbenzamide?
The InChIKey is VOBMFFQCEXJDAE-LADGPHEKSA-N. The full InChI is InChI=1S/C28H38FN3O2/c1-28(2,3)24(21-10-6-5-7-11-21)18-26(33)31-19-22(32-14-8-9-15-32)16-20-12-13-23(25(29)17-20)27(34)30-4/h5-7,10-13,17,22,24H,8-9,14-16,18-19H2,1-4H3,(H,30,34)(H,31,33)/t22-,24+/m0/s1.
What are the key properties of 4-[(2S)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]-2-pyrrolidin-1-ylpropyl]-2-fluoro-N-methylbenzamide?
4-[(2S)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]-2-pyrrolidin-1-ylpropyl]-2-fluoro-N-methylbenzamide has a molecular weight of 467.63 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]-2-pyrrolidin-1-ylpropyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 165405253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).