tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate;ethane

C28H34F6N2O3 — CID 144912716

IUPACtert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate;ethane
SMILESCC.CN(Cc1cccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1)C(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H28F6N2O3.C2H6/c1-24(2,3)37-23(36)34-10-6-9-21(34)22(35)33(4)15-16-7-5-8-17(11-16)18-12-19(25(27,28)29)14-20(13-18)26(30,31)32;1-2/h5,7-8,11-14,21H,6,9-10,15H2,1-4H3;1-2H3
InChIKeyDAUJQYAULBXVSX-UHFFFAOYSA-N
MW560.58 g/mol
LogP7.78
Rot. Bonds4

About tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate;ethane

tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate;ethane (PubChem CID 144912716) has the molecular formula C28H34F6N2O3 and a molecular weight of 560.58 g/mol. Its IUPAC name is tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate;ethane
PubChem CID144912716
Molecular FormulaC28H34F6N2O3
Molecular Weight560.58 g/mol
Exact Mass560.25
IUPAC Nametert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate;ethane
SMILESCC.CN(Cc1cccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1)C(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H28F6N2O3.C2H6/c1-24(2,3)37-23(36)34-10-6-9-21(34)22(35)33(4)15-16-7-5-8-17(11-16)18-12-19(25(27,28)29)14-20(13-18)26(30,31)32;1-2/h5,7-8,11-14,21H,6,9-10,15H2,1-4H3;1-2H3
InChIKeyDAUJQYAULBXVSX-UHFFFAOYSA-N
XLogP7.78
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.58
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 123227667
tert-butyl (2R)-2-[(3-fluorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167079
tert-butyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate
CID 60578065
tert-butyl (2S)-2-[cyclopropyl-[(3-fluorophenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 97173146
tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 70053161
tert-butyl (2R)-2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167049
tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 50905469
tert-butyl (2S)-2-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 110677872
tert-butyl (2S)-2-[(2,5-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167054
tert-butyl 2-[benzyl(2-hydroxyethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 78854083
tert-butyl (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 39966571
tert-butyl 2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
CID 91384795

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate;ethane (CID 144912716) is tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate;ethane is CC.CN(Cc1cccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1)C(=O)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate;ethane?
The InChIKey is DAUJQYAULBXVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F6N2O3.C2H6/c1-24(2,3)37-23(36)34-10-6-9-21(34)22(35)33(4)15-16-7-5-8-17(11-16)18-12-19(25(27,28)29)14-20(13-18)26(30,31)32;1-2/h5,7-8,11-14,21H,6,9-10,15H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate;ethane?
tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate;ethane has a molecular weight of 560.58 g/mol, XLogP of 7.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate;ethane is sourced from PubChem (CID 144912716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).