N-[1-(6-methoxy-3-pyridinyl)pentyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide

C30H37F3N4O2 — CID 45270014

IUPACN-[1-(6-methoxy-3-pyridinyl)pentyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
SMILESCCCCC(NC(=O)CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)c1ccc(OC)nc1
InChIInChI=1S/C30H37F3N4O2/c1-3-4-5-27(24-6-11-29(39-2)34-19-24)35-28(38)18-22-12-15-36(16-13-22)20-23-14-17-37(21-23)26-9-7-25(8-10-26)30(31,32)33/h6-11,14,17,19,21-22,27H,3-5,12-13,15-16,18,20H2,1-2H3,(H,35,38)
InChIKeyQHRSOSACJBYXIL-UHFFFAOYSA-N
MW542.65 g/mol
LogP6.55
Rot. Bonds11

About N-[1-(6-methoxy-3-pyridinyl)pentyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide

N-[1-(6-methoxy-3-pyridinyl)pentyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide (PubChem CID 45270014) has the molecular formula C30H37F3N4O2 and a molecular weight of 542.65 g/mol. Its IUPAC name is N-[1-(6-methoxy-3-pyridinyl)pentyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-(6-methoxy-3-pyridinyl)pentyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
PubChem CID45270014
Molecular FormulaC30H37F3N4O2
Molecular Weight542.65 g/mol
Exact Mass542.29
IUPAC NameN-[1-(6-methoxy-3-pyridinyl)pentyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
SMILESCCCCC(NC(=O)CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)c1ccc(OC)nc1
InChIInChI=1S/C30H37F3N4O2/c1-3-4-5-27(24-6-11-29(39-2)34-19-24)35-28(38)18-22-12-15-36(16-13-22)20-23-14-17-37(21-23)26-9-7-25(8-10-26)30(31,32)33/h6-11,14,17,19,21-22,27H,3-5,12-13,15-16,18,20H2,1-2H3,(H,35,38)
InChIKeyQHRSOSACJBYXIL-UHFFFAOYSA-N
XLogP6.55
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6-methoxy-3-pyridinyl)pentyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of N-[1-(6-methoxy-3-pyridinyl)pentyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide (CID 45270014) is N-[1-(6-methoxy-3-pyridinyl)pentyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-(6-methoxy-3-pyridinyl)pentyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[1-(6-methoxy-3-pyridinyl)pentyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide is CCCCC(NC(=O)CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)c1ccc(OC)nc1.
What is the InChIKey of N-[1-(6-methoxy-3-pyridinyl)pentyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
The InChIKey is QHRSOSACJBYXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N4O2/c1-3-4-5-27(24-6-11-29(39-2)34-19-24)35-28(38)18-22-12-15-36(16-13-22)20-23-14-17-37(21-23)26-9-7-25(8-10-26)30(31,32)33/h6-11,14,17,19,21-22,27H,3-5,12-13,15-16,18,20H2,1-2H3,(H,35,38).
What are the key properties of N-[1-(6-methoxy-3-pyridinyl)pentyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
N-[1-(6-methoxy-3-pyridinyl)pentyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide has a molecular weight of 542.65 g/mol, XLogP of 6.55, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-methoxy-3-pyridinyl)pentyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 45270014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).