(3E,5E)-N-[[1-[[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]methyl]piperidin-4-yl]methyl]-6-fluoro-4-(trifluoromethyl)hepta-3,5-dienamide

C25H39F4N3O2 — CID 130216058

IUPAC(3E,5E)-N-[[1-[[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]methyl]piperidin-4-yl]methyl]-6-fluoro-4-(trifluoromethyl)hepta-3,5-dienamide
SMILESC/C(F)=C\C(=C/CC(=O)NCC1CCN(C[C@@H]2CCCN2C(=O)CC(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C25H39F4N3O2/c1-18(26)14-20(25(27,28)29)7-8-22(33)30-16-19-9-12-31(13-10-19)17-21-6-5-11-32(21)23(34)15-24(2,3)4/h7,14,19,21H,5-6,8-13,15-17H2,1-4H3,(H,30,33)/b18-14+,20-7+/t21-/m0/s1
InChIKeyLTXNHGRCFXKKQE-IWXGTMMKSA-N
MW489.60 g/mol
LogP4.99
Rot. Bonds8

About (3E,5E)-N-[[1-[[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]methyl]piperidin-4-yl]methyl]-6-fluoro-4-(trifluoromethyl)hepta-3,5-dienamide

(3E,5E)-N-[[1-[[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]methyl]piperidin-4-yl]methyl]-6-fluoro-4-(trifluoromethyl)hepta-3,5-dienamide (PubChem CID 130216058) has the molecular formula C25H39F4N3O2 and a molecular weight of 489.60 g/mol. Its IUPAC name is (3E,5E)-N-[[1-[[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]methyl]piperidin-4-yl]methyl]-6-fluoro-4-(trifluoromethyl)hepta-3,5-dienamide.

Molecular Properties

Compound Name(3E,5E)-N-[[1-[[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]methyl]piperidin-4-yl]methyl]-6-fluoro-4-(trifluoromethyl)hepta-3,5-dienamide
PubChem CID130216058
Molecular FormulaC25H39F4N3O2
Molecular Weight489.60 g/mol
Exact Mass489.30
IUPAC Name(3E,5E)-N-[[1-[[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]methyl]piperidin-4-yl]methyl]-6-fluoro-4-(trifluoromethyl)hepta-3,5-dienamide
SMILESC/C(F)=C\C(=C/CC(=O)NCC1CCN(C[C@@H]2CCCN2C(=O)CC(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C25H39F4N3O2/c1-18(26)14-20(25(27,28)29)7-8-22(33)30-16-19-9-12-31(13-10-19)17-21-6-5-11-32(21)23(34)15-24(2,3)4/h7,14,19,21H,5-6,8-13,15-17H2,1-4H3,(H,30,33)/b18-14+,20-7+/t21-/m0/s1
InChIKeyLTXNHGRCFXKKQE-IWXGTMMKSA-N
XLogP4.99
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-[[1-[[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]methyl]piperidin-4-yl]methyl]-6-fluoro-4-(trifluoromethyl)hepta-3,5-dienamide?
The IUPAC name of (3E,5E)-N-[[1-[[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]methyl]piperidin-4-yl]methyl]-6-fluoro-4-(trifluoromethyl)hepta-3,5-dienamide (CID 130216058) is (3E,5E)-N-[[1-[[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]methyl]piperidin-4-yl]methyl]-6-fluoro-4-(trifluoromethyl)hepta-3,5-dienamide.
What is the SMILES notation for (3E,5E)-N-[[1-[[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]methyl]piperidin-4-yl]methyl]-6-fluoro-4-(trifluoromethyl)hepta-3,5-dienamide?
The canonical SMILES for (3E,5E)-N-[[1-[[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]methyl]piperidin-4-yl]methyl]-6-fluoro-4-(trifluoromethyl)hepta-3,5-dienamide is C/C(F)=C\C(=C/CC(=O)NCC1CCN(C[C@@H]2CCCN2C(=O)CC(C)(C)C)CC1)C(F)(F)F.
What is the InChIKey of (3E,5E)-N-[[1-[[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]methyl]piperidin-4-yl]methyl]-6-fluoro-4-(trifluoromethyl)hepta-3,5-dienamide?
The InChIKey is LTXNHGRCFXKKQE-IWXGTMMKSA-N. The full InChI is InChI=1S/C25H39F4N3O2/c1-18(26)14-20(25(27,28)29)7-8-22(33)30-16-19-9-12-31(13-10-19)17-21-6-5-11-32(21)23(34)15-24(2,3)4/h7,14,19,21H,5-6,8-13,15-17H2,1-4H3,(H,30,33)/b18-14+,20-7+/t21-/m0/s1.
What are the key properties of (3E,5E)-N-[[1-[[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]methyl]piperidin-4-yl]methyl]-6-fluoro-4-(trifluoromethyl)hepta-3,5-dienamide?
(3E,5E)-N-[[1-[[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]methyl]piperidin-4-yl]methyl]-6-fluoro-4-(trifluoromethyl)hepta-3,5-dienamide has a molecular weight of 489.60 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-N-[[1-[[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]methyl]piperidin-4-yl]methyl]-6-fluoro-4-(trifluoromethyl)hepta-3,5-dienamide is sourced from PubChem (CID 130216058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).