N-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide

C26H26F3N3O3 — CID 11511427

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C26H26F3N3O3/c27-26(28,29)21-2-4-22(5-3-21)32-12-7-19(16-32)15-31-10-8-20(9-11-31)25(33)30-14-18-1-6-23-24(13-18)35-17-34-23/h1-7,12-13,16,20H,8-11,14-15,17H2,(H,30,33)
InChIKeyGELMJFAKCHHXBP-UHFFFAOYSA-N
MW485.51 g/mol
LogP4.75
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide (PubChem CID 11511427) has the molecular formula C26H26F3N3O3 and a molecular weight of 485.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide
PubChem CID11511427
Molecular FormulaC26H26F3N3O3
Molecular Weight485.51 g/mol
Exact Mass485.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C26H26F3N3O3/c27-26(28,29)21-2-4-22(5-3-21)32-12-7-19(16-32)15-31-10-8-20(9-11-31)25(33)30-14-18-1-6-23-24(13-18)35-17-34-23/h1-7,12-13,16,20H,8-11,14-15,17H2,(H,30,33)
InChIKeyGELMJFAKCHHXBP-UHFFFAOYSA-N
XLogP4.75
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 25249260
N-[[4-(thiadiazol-4-yl)phenyl]methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide
CID 11519308
N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9035725
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224404
2,2,2-trifluoroethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 17469999
N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 43924546
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 47024223
N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119261589
tert-butyl N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamate
CID 11669010
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 113004370
N-(1,3-benzodioxol-5-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
CID 5154889
(3R)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 31884105

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide (CID 11511427) is N-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide?
The InChIKey is GELMJFAKCHHXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O3/c27-26(28,29)21-2-4-22(5-3-21)32-12-7-19(16-32)15-31-10-8-20(9-11-31)25(33)30-14-18-1-6-23-24(13-18)35-17-34-23/h1-7,12-13,16,20H,8-11,14-15,17H2,(H,30,33).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide has a molecular weight of 485.51 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 11511427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).