(3R)-N-[(2S)-2-(diethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-4,4-dimethyl-3-phenylpentanamide

C29H41FN2O2 — CID 167567898

IUPAC(3R)-N-[(2S)-2-(diethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-4,4-dimethyl-3-phenylpentanamide
SMILESCCC(=O)c1ccc(C[C@@H](CNC(=O)C[C@@H](c2ccccc2)C(C)(C)C)N(CC)CC)cc1F
InChIInChI=1S/C29H41FN2O2/c1-7-27(33)24-16-15-21(18-26(24)30)17-23(32(8-2)9-3)20-31-28(34)19-25(29(4,5)6)22-13-11-10-12-14-22/h10-16,18,23,25H,7-9,17,19-20H2,1-6H3,(H,31,34)/t23-,25-/m0/s1
InChIKeyTVCCNGKKLRQYNG-ZCYQVOJMSA-N
MW468.66 g/mol
LogP6.01
Rot. Bonds12

About (3R)-N-[(2S)-2-(diethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-4,4-dimethyl-3-phenylpentanamide

(3R)-N-[(2S)-2-(diethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-4,4-dimethyl-3-phenylpentanamide (PubChem CID 167567898) has the molecular formula C29H41FN2O2 and a molecular weight of 468.66 g/mol. Its IUPAC name is (3R)-N-[(2S)-2-(diethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-4,4-dimethyl-3-phenylpentanamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-2-(diethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-4,4-dimethyl-3-phenylpentanamide
PubChem CID167567898
Molecular FormulaC29H41FN2O2
Molecular Weight468.66 g/mol
Exact Mass468.32
IUPAC Name(3R)-N-[(2S)-2-(diethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-4,4-dimethyl-3-phenylpentanamide
SMILESCCC(=O)c1ccc(C[C@@H](CNC(=O)C[C@@H](c2ccccc2)C(C)(C)C)N(CC)CC)cc1F
InChIInChI=1S/C29H41FN2O2/c1-7-27(33)24-16-15-21(18-26(24)30)17-23(32(8-2)9-3)20-31-28(34)19-25(29(4,5)6)22-13-11-10-12-14-22/h10-16,18,23,25H,7-9,17,19-20H2,1-6H3,(H,31,34)/t23-,25-/m0/s1
InChIKeyTVCCNGKKLRQYNG-ZCYQVOJMSA-N
XLogP6.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.66
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[(2S)-3-(3-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-4,4-dimethyl-3-phenylpentanamide
CID 167711118
4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N-methylbenzamide
CID 165405390
4-[(2S)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]-2-pyrrolidin-1-ylpropyl]-2-fluoro-N-methylbenzamide
CID 165405253
4-[(2S)-2-(dimethylamino)-3-[[(3R)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N,5-dimethylbenzamide
CID 165404934
(3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 167631600
4-[2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
CID 175526182
3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(5-fluoro-2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide
CID 167580217
2-amino-N-[2-(diethylamino)-3-phenylpropyl]-2-methylpropanamide
CID 119849944
N-[2-(diethylamino)-2-phenylethyl]-4-(2-fluorophenyl)-4-oxobutanamide
CID 110622036
2-amino-N-[2-(diethylamino)-3-phenylpropyl]-3-phenylpropanamide
CID 119849948
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
N-[2-(diethylamino)-3-phenylpropyl]-3-piperidin-4-ylbutanamide;dihydrochloride
CID 119849977

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-2-(diethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-4,4-dimethyl-3-phenylpentanamide?
The IUPAC name of (3R)-N-[(2S)-2-(diethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-4,4-dimethyl-3-phenylpentanamide (CID 167567898) is (3R)-N-[(2S)-2-(diethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-4,4-dimethyl-3-phenylpentanamide.
What is the SMILES notation for (3R)-N-[(2S)-2-(diethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-4,4-dimethyl-3-phenylpentanamide?
The canonical SMILES for (3R)-N-[(2S)-2-(diethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-4,4-dimethyl-3-phenylpentanamide is CCC(=O)c1ccc(C[C@@H](CNC(=O)C[C@@H](c2ccccc2)C(C)(C)C)N(CC)CC)cc1F.
What is the InChIKey of (3R)-N-[(2S)-2-(diethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-4,4-dimethyl-3-phenylpentanamide?
The InChIKey is TVCCNGKKLRQYNG-ZCYQVOJMSA-N. The full InChI is InChI=1S/C29H41FN2O2/c1-7-27(33)24-16-15-21(18-26(24)30)17-23(32(8-2)9-3)20-31-28(34)19-25(29(4,5)6)22-13-11-10-12-14-22/h10-16,18,23,25H,7-9,17,19-20H2,1-6H3,(H,31,34)/t23-,25-/m0/s1.
What are the key properties of (3R)-N-[(2S)-2-(diethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-4,4-dimethyl-3-phenylpentanamide?
(3R)-N-[(2S)-2-(diethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-4,4-dimethyl-3-phenylpentanamide has a molecular weight of 468.66 g/mol, XLogP of 6.01, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-2-(diethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-4,4-dimethyl-3-phenylpentanamide is sourced from PubChem (CID 167567898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).