3-fluoro-N-[[1-[2-(3-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide

C21H29F4N3O3 — CID 162600879

IUPAC3-fluoro-N-[[1-[2-(3-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide
SMILESO=C(NCC1CCN(C(=O)CN2CCCC(O)C2)CC1)C1=CC(F)CC(C(F)(F)F)=C1
InChIInChI=1S/C21H29F4N3O3/c22-17-9-15(8-16(10-17)21(23,24)25)20(31)26-11-14-3-6-28(7-4-14)19(30)13-27-5-1-2-18(29)12-27/h8-9,14,17-18,29H,1-7,10-13H2,(H,26,31)
InChIKeyCDKDZIVQXADYRN-UHFFFAOYSA-N
MW447.47 g/mol
LogP1.95
Rot. Bonds5

About 3-fluoro-N-[[1-[2-(3-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide

3-fluoro-N-[[1-[2-(3-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 162600879) has the molecular formula C21H29F4N3O3 and a molecular weight of 447.47 g/mol. Its IUPAC name is 3-fluoro-N-[[1-[2-(3-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[[1-[2-(3-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide
PubChem CID162600879
Molecular FormulaC21H29F4N3O3
Molecular Weight447.47 g/mol
Exact Mass447.21
IUPAC Name3-fluoro-N-[[1-[2-(3-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide
SMILESO=C(NCC1CCN(C(=O)CN2CCCC(O)C2)CC1)C1=CC(F)CC(C(F)(F)F)=C1
InChIInChI=1S/C21H29F4N3O3/c22-17-9-15(8-16(10-17)21(23,24)25)20(31)26-11-14-3-6-28(7-4-14)19(30)13-27-5-1-2-18(29)12-27/h8-9,14,17-18,29H,1-7,10-13H2,(H,26,31)
InChIKeyCDKDZIVQXADYRN-UHFFFAOYSA-N
XLogP1.95
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[1-[2-(3-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 3-fluoro-N-[[1-[2-(3-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide (CID 162600879) is 3-fluoro-N-[[1-[2-(3-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 3-fluoro-N-[[1-[2-(3-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 3-fluoro-N-[[1-[2-(3-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide is O=C(NCC1CCN(C(=O)CN2CCCC(O)C2)CC1)C1=CC(F)CC(C(F)(F)F)=C1.
What is the InChIKey of 3-fluoro-N-[[1-[2-(3-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is CDKDZIVQXADYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F4N3O3/c22-17-9-15(8-16(10-17)21(23,24)25)20(31)26-11-14-3-6-28(7-4-14)19(30)13-27-5-1-2-18(29)12-27/h8-9,14,17-18,29H,1-7,10-13H2,(H,26,31).
What are the key properties of 3-fluoro-N-[[1-[2-(3-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide?
3-fluoro-N-[[1-[2-(3-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 447.47 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[1-[2-(3-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 162600879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).