tert-butyl 3-[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenoxy]pyrrolidine-1-carboxylate

C24H24F6N2O4 — CID 44765723

IUPACtert-butyl 3-[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C24H24F6N2O4/c1-22(2,3)36-21(34)32-9-8-19(13-32)35-18-6-4-17(5-7-18)31-20(33)14-10-15(23(25,26)27)12-16(11-14)24(28,29)30/h4-7,10-12,19H,8-9,13H2,1-3H3,(H,31,33)
InChIKeyOMVBDXKLPALIEL-UHFFFAOYSA-N
MW518.45 g/mol
LogP6.36
Rot. Bonds4

About tert-butyl 3-[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenoxy]pyrrolidine-1-carboxylate

tert-butyl 3-[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenoxy]pyrrolidine-1-carboxylate (PubChem CID 44765723) has the molecular formula C24H24F6N2O4 and a molecular weight of 518.45 g/mol. Its IUPAC name is tert-butyl 3-[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenoxy]pyrrolidine-1-carboxylate
PubChem CID44765723
Molecular FormulaC24H24F6N2O4
Molecular Weight518.45 g/mol
Exact Mass518.16
IUPAC Nametert-butyl 3-[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C24H24F6N2O4/c1-22(2,3)36-21(34)32-9-8-19(13-32)35-18-6-4-17(5-7-18)31-20(33)14-10-15(23(25,26)27)12-16(11-14)24(28,29)30/h4-7,10-12,19H,8-9,13H2,1-3H3,(H,31,33)
InChIKeyOMVBDXKLPALIEL-UHFFFAOYSA-N
XLogP6.36
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.45
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Epptb
CID 25175634
9-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
CID 71679347
3-(morpholin-4-ylmethyl)-~{N}-[4-(trifluoromethyloxy)phenyl]benzamide
CID 134814272
2-phenoxy-N-[4-(pyrrolidinylcarbonyl)phenyl]acetamide
CID 1246899
ethyl 4-[4-[(4-ethoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
CID 24793793
N-(4-(3-morpholinopropoxy)phenyl)-2-(4-(trifluoromethyl)phenyl)acetamide
CID 25014699
N-(3-isopropoxyphenyl)-4-(pyrrolidin-1-yl)-3-(trifluoromethyl)benzamide
CID 25175780
N-(4-(3-morpholinopropoxy)phenyl)-2-(4-(trifluoromethoxy)phenyl)acetamide
CID 45272559
9-(2-fluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
CID 71660815
8-(2,6-difluorobenzoyl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 72376038
4-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
CID 73212758
N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(3-hydroxyphenyl)benzamide
CID 118727125

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenoxy]pyrrolidine-1-carboxylate (CID 44765723) is tert-butyl 3-[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)C1.
What is the InChIKey of tert-butyl 3-[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is OMVBDXKLPALIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6N2O4/c1-22(2,3)36-21(34)32-9-8-19(13-32)35-18-6-4-17(5-7-18)31-20(33)14-10-15(23(25,26)27)12-16(11-14)24(28,29)30/h4-7,10-12,19H,8-9,13H2,1-3H3,(H,31,33).
What are the key properties of tert-butyl 3-[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 518.45 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 44765723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).