N-[(3S)-4-acetyl-1-butyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-tert-butylbenzamide

C23H29F3N2O3 — CID 29064217

IUPACN-[(3S)-4-acetyl-1-butyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-tert-butylbenzamide
SMILESCCCCN1C(=O)[C@](NC(=O)c2ccc(C(C)(C)C)cc2)(C(F)(F)F)C(C(C)=O)=C1C
InChIInChI=1S/C23H29F3N2O3/c1-7-8-13-28-14(2)18(15(3)29)22(20(28)31,23(24,25)26)27-19(30)16-9-11-17(12-10-16)21(4,5)6/h9-12H,7-8,13H2,1-6H3,(H,27,30)/t22-/m0/s1
InChIKeyXWRHDBJJLFPBEJ-QFIPXVFZSA-N
MW438.49 g/mol
LogP4.52
Rot. Bonds6

About N-[(3S)-4-acetyl-1-butyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-tert-butylbenzamide

N-[(3S)-4-acetyl-1-butyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-tert-butylbenzamide (PubChem CID 29064217) has the molecular formula C23H29F3N2O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is N-[(3S)-4-acetyl-1-butyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[(3S)-4-acetyl-1-butyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-tert-butylbenzamide
PubChem CID29064217
Molecular FormulaC23H29F3N2O3
Molecular Weight438.49 g/mol
Exact Mass438.21
IUPAC NameN-[(3S)-4-acetyl-1-butyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-tert-butylbenzamide
SMILESCCCCN1C(=O)[C@](NC(=O)c2ccc(C(C)(C)C)cc2)(C(F)(F)F)C(C(C)=O)=C1C
InChIInChI=1S/C23H29F3N2O3/c1-7-8-13-28-14(2)18(15(3)29)22(20(28)31,23(24,25)26)27-19(30)16-9-11-17(12-10-16)21(4,5)6/h9-12H,7-8,13H2,1-6H3,(H,27,30)/t22-/m0/s1
InChIKeyXWRHDBJJLFPBEJ-QFIPXVFZSA-N
XLogP4.52
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-acetyl-1-butyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-tert-butylbenzamide?
The IUPAC name of N-[(3S)-4-acetyl-1-butyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-tert-butylbenzamide (CID 29064217) is N-[(3S)-4-acetyl-1-butyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[(3S)-4-acetyl-1-butyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-tert-butylbenzamide?
The canonical SMILES for N-[(3S)-4-acetyl-1-butyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-tert-butylbenzamide is CCCCN1C(=O)[C@](NC(=O)c2ccc(C(C)(C)C)cc2)(C(F)(F)F)C(C(C)=O)=C1C.
What is the InChIKey of N-[(3S)-4-acetyl-1-butyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-tert-butylbenzamide?
The InChIKey is XWRHDBJJLFPBEJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H29F3N2O3/c1-7-8-13-28-14(2)18(15(3)29)22(20(28)31,23(24,25)26)27-19(30)16-9-11-17(12-10-16)21(4,5)6/h9-12H,7-8,13H2,1-6H3,(H,27,30)/t22-/m0/s1.
What are the key properties of N-[(3S)-4-acetyl-1-butyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-tert-butylbenzamide?
N-[(3S)-4-acetyl-1-butyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-tert-butylbenzamide has a molecular weight of 438.49 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-acetyl-1-butyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 29064217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).