4-benzyl-4-hydroxy-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]piperidine-1-carboxamide

C30H35F3N4O2 — CID 45273783

IUPAC4-benzyl-4-hydroxy-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]piperidine-1-carboxamide
SMILESO=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCC(O)(Cc2ccccc2)CC1
InChIInChI=1S/C30H35F3N4O2/c31-30(32,33)25-6-8-27(9-7-25)37-17-10-24(22-37)21-35-15-11-26(12-16-35)34-28(38)36-18-13-29(39,14-19-36)20-23-4-2-1-3-5-23/h1-10,17,22,26,39H,11-16,18-21H2,(H,34,38)
InChIKeyMMJRIJVMZMXHPL-UHFFFAOYSA-N
MW540.63 g/mol
LogP5.24
Rot. Bonds6

About 4-benzyl-4-hydroxy-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]piperidine-1-carboxamide

4-benzyl-4-hydroxy-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]piperidine-1-carboxamide (PubChem CID 45273783) has the molecular formula C30H35F3N4O2 and a molecular weight of 540.63 g/mol. Its IUPAC name is 4-benzyl-4-hydroxy-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-benzyl-4-hydroxy-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]piperidine-1-carboxamide
PubChem CID45273783
Molecular FormulaC30H35F3N4O2
Molecular Weight540.63 g/mol
Exact Mass540.27
IUPAC Name4-benzyl-4-hydroxy-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]piperidine-1-carboxamide
SMILESO=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCC(O)(Cc2ccccc2)CC1
InChIInChI=1S/C30H35F3N4O2/c31-30(32,33)25-6-8-27(9-7-25)37-17-10-24(22-37)21-35-15-11-26(12-16-35)34-28(38)36-18-13-29(39,14-19-36)20-23-4-2-1-3-5-23/h1-10,17,22,26,39H,11-16,18-21H2,(H,34,38)
InChIKeyMMJRIJVMZMXHPL-UHFFFAOYSA-N
XLogP5.24
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-4-hydroxy-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]piperidine-1-carboxamide?
The IUPAC name of 4-benzyl-4-hydroxy-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]piperidine-1-carboxamide (CID 45273783) is 4-benzyl-4-hydroxy-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-benzyl-4-hydroxy-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-benzyl-4-hydroxy-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]piperidine-1-carboxamide is O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCC(O)(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-4-hydroxy-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]piperidine-1-carboxamide?
The InChIKey is MMJRIJVMZMXHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N4O2/c31-30(32,33)25-6-8-27(9-7-25)37-17-10-24(22-37)21-35-15-11-26(12-16-35)34-28(38)36-18-13-29(39,14-19-36)20-23-4-2-1-3-5-23/h1-10,17,22,26,39H,11-16,18-21H2,(H,34,38).
What are the key properties of 4-benzyl-4-hydroxy-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]piperidine-1-carboxamide?
4-benzyl-4-hydroxy-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]piperidine-1-carboxamide has a molecular weight of 540.63 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-4-hydroxy-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]piperidine-1-carboxamide is sourced from PubChem (CID 45273783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).