tert-butyl N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamate

C22H28F3N3O2 — CID 11669010

IUPACtert-butyl N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C22H28F3N3O2/c1-21(2,3)30-20(29)26-18-9-11-27(12-10-18)14-16-8-13-28(15-16)19-6-4-17(5-7-19)22(23,24)25/h4-8,13,15,18H,9-12,14H2,1-3H3,(H,26,29)
InChIKeyTZUKDJMJAVLTGH-UHFFFAOYSA-N
MW423.48 g/mol
LogP4.99
Rot. Bonds4

About tert-butyl N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamate (PubChem CID 11669010) has the molecular formula C22H28F3N3O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamate
PubChem CID11669010
Molecular FormulaC22H28F3N3O2
Molecular Weight423.48 g/mol
Exact Mass423.21
IUPAC Nametert-butyl N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C22H28F3N3O2/c1-21(2,3)30-20(29)26-18-9-11-27(12-10-18)14-16-8-13-28(15-16)19-6-4-17(5-7-19)22(23,24)25/h4-8,13,15,18H,9-12,14H2,1-3H3,(H,26,29)
InChIKeyTZUKDJMJAVLTGH-UHFFFAOYSA-N
XLogP4.99
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea
CID 45270303
3-(4-methoxyphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide
CID 45272816
tert-butyl N-[1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 158272872
3-phenyl-3-[[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamoylamino]propanoic acid
CID 45268644
tert-butyl N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]carbamate
CID 22182435
3,4-difluorophenol;2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
CID 87873856
tert-butyl N-[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidin-4-yl]carbamate
CID 55921514
1-[2-(2-methylimidazol-1-yl)-1-phenylethyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea
CID 11635332
tert-butyl N-[1-[[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]methyl]piperidin-4-yl]carbamate
CID 154652494
tert-butyl N-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]carbamate
CID 75480519
N-[2-(4-methoxyphenoxy)ethyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
CID 11627691
tert-butyl N-[1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]carbamate
CID 53328337

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamate (CID 11669010) is tert-butyl N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1.
What is the InChIKey of tert-butyl N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamate?
The InChIKey is TZUKDJMJAVLTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O2/c1-21(2,3)30-20(29)26-18-9-11-27(12-10-18)14-16-8-13-28(15-16)19-6-4-17(5-7-19)22(23,24)25/h4-8,13,15,18H,9-12,14H2,1-3H3,(H,26,29).
What are the key properties of tert-butyl N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamate has a molecular weight of 423.48 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 11669010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).