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

C25H26F6N2O3 — CID 123227667

IUPACtert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NCc1cccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C25H26F6N2O3/c1-23(2,3)36-22(35)33-9-5-8-20(33)21(34)32-14-15-6-4-7-16(10-15)17-11-18(24(26,27)28)13-19(12-17)25(29,30)31/h4,6-7,10-13,20H,5,8-9,14H2,1-3H3,(H,32,34)
InChIKeyLPQUQDPUORVRBX-UHFFFAOYSA-N
MW516.48 g/mol
LogP6.41
Rot. Bonds4

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

tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 123227667) has the molecular formula C25H26F6N2O3 and a molecular weight of 516.48 g/mol. Its IUPAC name is tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID123227667
Molecular FormulaC25H26F6N2O3
Molecular Weight516.48 g/mol
Exact Mass516.18
IUPAC Nametert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NCc1cccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C25H26F6N2O3/c1-23(2,3)36-22(35)33-9-5-8-20(33)21(34)32-14-15-6-4-7-16(10-15)17-11-18(24(26,27)28)13-19(12-17)25(29,30)31/h4,6-7,10-13,20H,5,8-9,14H2,1-3H3,(H,32,34)
InChIKeyLPQUQDPUORVRBX-UHFFFAOYSA-N
XLogP6.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.48
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 70053161
tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate;ethane
CID 144912716
tert-butyl 2-[(3-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 10544841
(2S)-N-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-1-methylpyrrolidine-2-carboxamide
CID 129157377
tert-butyl 2-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 46404764
tert-butyl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 4826015
tert-butyl (2R)-2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 52855119
tert-butyl (2S)-2-[(2,6-dichlorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 97173160
tert-butyl (1S,2S,5R)-2-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 70824654
tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 54165357
N-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]cyclopentanecarboxamide
CID 129157432
tert-butyl 2-(furan-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
CID 51147296

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 123227667) is tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)NCc1cccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is LPQUQDPUORVRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F6N2O3/c1-23(2,3)36-22(35)33-9-5-8-20(33)21(34)32-14-15-6-4-7-16(10-15)17-11-18(24(26,27)28)13-19(12-17)25(29,30)31/h4,6-7,10-13,20H,5,8-9,14H2,1-3H3,(H,32,34).
What are the key properties of tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 516.48 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 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]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123227667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).