N-(2-pyridin-2-ylethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide

C25H27F3N4O — CID 11568741

IUPACN-(2-pyridin-2-ylethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide
SMILESO=C(NCCc1ccccn1)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C25H27F3N4O/c26-25(27,28)21-4-6-23(7-5-21)32-16-9-19(18-32)17-31-14-10-20(11-15-31)24(33)30-13-8-22-3-1-2-12-29-22/h1-7,9,12,16,18,20H,8,10-11,13-15,17H2,(H,30,33)
InChIKeyBKNLFUYWWCRDDZ-UHFFFAOYSA-N
MW456.51 g/mol
LogP4.46
Rot. Bonds7

About N-(2-pyridin-2-ylethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide

N-(2-pyridin-2-ylethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide (PubChem CID 11568741) has the molecular formula C25H27F3N4O and a molecular weight of 456.51 g/mol. Its IUPAC name is N-(2-pyridin-2-ylethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-pyridin-2-ylethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide
PubChem CID11568741
Molecular FormulaC25H27F3N4O
Molecular Weight456.51 g/mol
Exact Mass456.21
IUPAC NameN-(2-pyridin-2-ylethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide
SMILESO=C(NCCc1ccccn1)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C25H27F3N4O/c26-25(27,28)21-4-6-23(7-5-21)32-16-9-19(18-32)17-31-14-10-20(11-15-31)24(33)30-13-8-22-3-1-2-12-29-22/h1-7,9,12,16,18,20H,8,10-11,13-15,17H2,(H,30,33)
InChIKeyBKNLFUYWWCRDDZ-UHFFFAOYSA-N
XLogP4.46
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-pyridin-2-ylethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-(2-pyridin-2-ylethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide (CID 11568741) is N-(2-pyridin-2-ylethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(2-pyridin-2-ylethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-(2-pyridin-2-ylethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide is O=C(NCCc1ccccn1)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1.
What is the InChIKey of N-(2-pyridin-2-ylethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide?
The InChIKey is BKNLFUYWWCRDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O/c26-25(27,28)21-4-6-23(7-5-21)32-16-9-19(18-32)17-31-14-10-20(11-15-31)24(33)30-13-8-22-3-1-2-12-29-22/h1-7,9,12,16,18,20H,8,10-11,13-15,17H2,(H,30,33).
What are the key properties of N-(2-pyridin-2-ylethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide?
N-(2-pyridin-2-ylethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide has a molecular weight of 456.51 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyridin-2-ylethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 11568741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).