(3S)-N-(3-acetamidopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide

C16H21F3N2O2 — CID 95632661

IUPAC(3S)-N-(3-acetamidopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide
SMILESCC(=O)NCCCNC(=O)C[C@H](C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H21F3N2O2/c1-11(9-15(23)21-8-4-7-20-12(2)22)13-5-3-6-14(10-13)16(17,18)19/h3,5-6,10-11H,4,7-9H2,1-2H3,(H,20,22)(H,21,23)/t11-/m0/s1
InChIKeyYALCSTUFCCKEFC-NSHDSACASA-N
MW330.35 g/mol
LogP2.84
Rot. Bonds7

About (3S)-N-(3-acetamidopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide

(3S)-N-(3-acetamidopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide (PubChem CID 95632661) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is (3S)-N-(3-acetamidopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name(3S)-N-(3-acetamidopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide
PubChem CID95632661
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Name(3S)-N-(3-acetamidopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide
SMILESCC(=O)NCCCNC(=O)C[C@H](C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H21F3N2O2/c1-11(9-15(23)21-8-4-7-20-12(2)22)13-5-3-6-14(10-13)16(17,18)19/h3,5-6,10-11H,4,7-9H2,1-2H3,(H,20,22)(H,21,23)/t11-/m0/s1
InChIKeyYALCSTUFCCKEFC-NSHDSACASA-N
XLogP2.84
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide;hydrochloride
CID 119405227
(2R)-2-[[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid
CID 129415123
3-[3-[3-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221372
1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]urea
CID 111542860
N-[(4-hydroxyoxan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]butanamide
CID 111486072
(3R)-N-(4-amino-4-oxobutyl)-3-[4-(trifluoromethyl)phenyl]butanamide
CID 94676198
N-[(2S)-2-acetamido-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 124589498
N-[2-acetamido-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 122155992
N-[(2R)-2-acetamido-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 124589497
(3S)-3-amino-N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]propanamide;methane
CID 160866666
4-[3-(trifluoromethyl)phenyl]pentan-2-ol
CID 64718997
(2S)-2-amino-3,3-dimethyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 61180251

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-acetamidopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of (3S)-N-(3-acetamidopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide (CID 95632661) is (3S)-N-(3-acetamidopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for (3S)-N-(3-acetamidopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for (3S)-N-(3-acetamidopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide is CC(=O)NCCCNC(=O)C[C@H](C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3S)-N-(3-acetamidopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is YALCSTUFCCKEFC-NSHDSACASA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-11(9-15(23)21-8-4-7-20-12(2)22)13-5-3-6-14(10-13)16(17,18)19/h3,5-6,10-11H,4,7-9H2,1-2H3,(H,20,22)(H,21,23)/t11-/m0/s1.
What are the key properties of (3S)-N-(3-acetamidopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide?
(3S)-N-(3-acetamidopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 330.35 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-acetamidopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 95632661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).