tert-butyl N-[1-[[2-[4-(6-carbamoyl-2-pyridinyl)phenoxy]-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate

C29H31F3N4O4 — CID 86272368

IUPACtert-butyl N-[1-[[2-[4-(6-carbamoyl-2-pyridinyl)phenoxy]-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2cc(C(F)(F)F)ccc2Oc2ccc(-c3cccc(C(N)=O)n3)cc2)C1
InChIInChI=1S/C29H31F3N4O4/c1-28(2,3)40-27(38)34-21-13-14-36(17-21)16-19-15-20(29(30,31)32)9-12-25(19)39-22-10-7-18(8-11-22)23-5-4-6-24(35-23)26(33)37/h4-12,15,21H,13-14,16-17H2,1-3H3,(H2,33,37)(H,34,38)
InChIKeyCXSCUTFUKXACGL-UHFFFAOYSA-N
MW556.59 g/mol
LogP5.76
Rot. Bonds7

About tert-butyl N-[1-[[2-[4-(6-carbamoyl-2-pyridinyl)phenoxy]-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[[2-[4-(6-carbamoyl-2-pyridinyl)phenoxy]-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate (PubChem CID 86272368) has the molecular formula C29H31F3N4O4 and a molecular weight of 556.59 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-[4-(6-carbamoyl-2-pyridinyl)phenoxy]-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-[4-(6-carbamoyl-2-pyridinyl)phenoxy]-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate
PubChem CID86272368
Molecular FormulaC29H31F3N4O4
Molecular Weight556.59 g/mol
Exact Mass556.23
IUPAC Nametert-butyl N-[1-[[2-[4-(6-carbamoyl-2-pyridinyl)phenoxy]-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2cc(C(F)(F)F)ccc2Oc2ccc(-c3cccc(C(N)=O)n3)cc2)C1
InChIInChI=1S/C29H31F3N4O4/c1-28(2,3)40-27(38)34-21-13-14-36(17-21)16-19-15-20(29(30,31)32)9-12-25(19)39-22-10-7-18(8-11-22)23-5-4-6-24(35-23)26(33)37/h4-12,15,21H,13-14,16-17H2,1-3H3,(H2,33,37)(H,34,38)
InChIKeyCXSCUTFUKXACGL-UHFFFAOYSA-N
XLogP5.76
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[[2-[4-(6-carbamoyl-2-pyridinyl)phenoxy]-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-[4-(6-carbamoyl-2-pyridinyl)phenoxy]-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-[4-(6-carbamoyl-2-pyridinyl)phenoxy]-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate (CID 86272368) is tert-butyl N-[1-[[2-[4-(6-carbamoyl-2-pyridinyl)phenoxy]-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-[4-(6-carbamoyl-2-pyridinyl)phenoxy]-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-[4-(6-carbamoyl-2-pyridinyl)phenoxy]-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(Cc2cc(C(F)(F)F)ccc2Oc2ccc(-c3cccc(C(N)=O)n3)cc2)C1.
What is the InChIKey of tert-butyl N-[1-[[2-[4-(6-carbamoyl-2-pyridinyl)phenoxy]-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate?
The InChIKey is CXSCUTFUKXACGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O4/c1-28(2,3)40-27(38)34-21-13-14-36(17-21)16-19-15-20(29(30,31)32)9-12-25(19)39-22-10-7-18(8-11-22)23-5-4-6-24(35-23)26(33)37/h4-12,15,21H,13-14,16-17H2,1-3H3,(H2,33,37)(H,34,38).
What are the key properties of tert-butyl N-[1-[[2-[4-(6-carbamoyl-2-pyridinyl)phenoxy]-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[[2-[4-(6-carbamoyl-2-pyridinyl)phenoxy]-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 556.59 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-[4-(6-carbamoyl-2-pyridinyl)phenoxy]-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 86272368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).