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

C31H31F3N4O — CID 11706443

IUPACN-[phenyl(pyridin-2-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(c1ccccc1)c1ccccn1
InChIInChI=1S/C31H31F3N4O/c32-31(33,34)26-9-11-27(12-10-26)38-19-15-24(22-38)21-37-17-13-23(14-18-37)20-29(39)36-30(25-6-2-1-3-7-25)28-8-4-5-16-35-28/h1-12,15-16,19,22-23,30H,13-14,17-18,20-21H2,(H,36,39)
InChIKeyUWQWKEPZJZVFAV-UHFFFAOYSA-N
MW532.61 g/mol
LogP6.40
Rot. Bonds8

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

N-[phenyl(pyridin-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide (PubChem CID 11706443) has the molecular formula C31H31F3N4O and a molecular weight of 532.61 g/mol. Its IUPAC name is N-[phenyl(pyridin-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[phenyl(pyridin-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
PubChem CID11706443
Molecular FormulaC31H31F3N4O
Molecular Weight532.61 g/mol
Exact Mass532.24
IUPAC NameN-[phenyl(pyridin-2-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(c1ccccc1)c1ccccn1
InChIInChI=1S/C31H31F3N4O/c32-31(33,34)26-9-11-27(12-10-26)38-19-15-24(22-38)21-37-17-13-23(14-18-37)20-29(39)36-30(25-6-2-1-3-7-25)28-8-4-5-16-35-28/h1-12,15-16,19,22-23,30H,13-14,17-18,20-21H2,(H,36,39)
InChIKeyUWQWKEPZJZVFAV-UHFFFAOYSA-N
XLogP6.40
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.61
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[phenyl(pyridin-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of N-[phenyl(pyridin-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide (CID 11706443) is N-[phenyl(pyridin-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[phenyl(pyridin-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[phenyl(pyridin-2-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(c1ccccc1)c1ccccn1.
What is the InChIKey of N-[phenyl(pyridin-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
The InChIKey is UWQWKEPZJZVFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O/c32-31(33,34)26-9-11-27(12-10-26)38-19-15-24(22-38)21-37-17-13-23(14-18-37)20-29(39)36-30(25-6-2-1-3-7-25)28-8-4-5-16-35-28/h1-12,15-16,19,22-23,30H,13-14,17-18,20-21H2,(H,36,39).
What are the key properties of N-[phenyl(pyridin-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
N-[phenyl(pyridin-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide has a molecular weight of 532.61 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[phenyl(pyridin-2-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 11706443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).