N-[(4-fluorophenyl)-(6-oxo-1H-pyridin-3-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide

C31H30F4N4O2 — CID 11628328

IUPACN-[(4-fluorophenyl)-(6-oxo-1H-pyridin-3-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
SMILESO=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(=O)[nH]c1
InChIInChI=1S/C31H30F4N4O2/c32-26-6-1-23(2-7-26)30(24-3-10-28(40)36-18-24)37-29(41)17-21-11-14-38(15-12-21)19-22-13-16-39(20-22)27-8-4-25(5-9-27)31(33,34)35/h1-10,13,16,18,20-21,30H,11-12,14-15,17,19H2,(H,36,40)(H,37,41)
InChIKeyXWTMTWASFBCEMU-UHFFFAOYSA-N
MW566.60 g/mol
LogP5.83
Rot. Bonds8

About N-[(4-fluorophenyl)-(6-oxo-1H-pyridin-3-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide

N-[(4-fluorophenyl)-(6-oxo-1H-pyridin-3-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide (PubChem CID 11628328) has the molecular formula C31H30F4N4O2 and a molecular weight of 566.60 g/mol. Its IUPAC name is N-[(4-fluorophenyl)-(6-oxo-1H-pyridin-3-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)-(6-oxo-1H-pyridin-3-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
PubChem CID11628328
Molecular FormulaC31H30F4N4O2
Molecular Weight566.60 g/mol
Exact Mass566.23
IUPAC NameN-[(4-fluorophenyl)-(6-oxo-1H-pyridin-3-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
SMILESO=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(=O)[nH]c1
InChIInChI=1S/C31H30F4N4O2/c32-26-6-1-23(2-7-26)30(24-3-10-28(40)36-18-24)37-29(41)17-21-11-14-38(15-12-21)19-22-13-16-39(20-22)27-8-4-25(5-9-27)31(33,34)35/h1-10,13,16,18,20-21,30H,11-12,14-15,17,19H2,(H,36,40)(H,37,41)
InChIKeyXWTMTWASFBCEMU-UHFFFAOYSA-N
XLogP5.83
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.60
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)-(6-oxo-1H-pyridin-3-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)-(6-oxo-1H-pyridin-3-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide (CID 11628328) is N-[(4-fluorophenyl)-(6-oxo-1H-pyridin-3-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)-(6-oxo-1H-pyridin-3-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)-(6-oxo-1H-pyridin-3-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide is O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(=O)[nH]c1.
What is the InChIKey of N-[(4-fluorophenyl)-(6-oxo-1H-pyridin-3-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
The InChIKey is XWTMTWASFBCEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N4O2/c32-26-6-1-23(2-7-26)30(24-3-10-28(40)36-18-24)37-29(41)17-21-11-14-38(15-12-21)19-22-13-16-39(20-22)27-8-4-25(5-9-27)31(33,34)35/h1-10,13,16,18,20-21,30H,11-12,14-15,17,19H2,(H,36,40)(H,37,41).
What are the key properties of N-[(4-fluorophenyl)-(6-oxo-1H-pyridin-3-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
N-[(4-fluorophenyl)-(6-oxo-1H-pyridin-3-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide has a molecular weight of 566.60 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)-(6-oxo-1H-pyridin-3-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 11628328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).