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Tert-butyl 4-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]carbamoyl]piperazine-1-carboxylate

C29H35F5N4O5 — CID 156773930

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 4-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]carbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Nc2ccc(N3C[C@@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)cc2)CC1
InChIInChI=1S/C29H35F5N4O5/c1-28(2,3)43-27(40)37-14-12-36(13-15-37)26(39)35-20-6-8-21(9-7-20)38-17-24(16-22(38)18-41-25(30)31)42-23-10-4-19(5-11-23)29(32,33)34/h4-11,22,24-25H,12-18H2,1-3H3,(H,35,39)/t22-,24-/m0/s1
InChIKeyPIFSLKRRMTYRRC-UPVQGACJSA-N
MW614.61 g/mol
LogP6.06
Rot. Bonds7

About Tert-butyl 4-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]carbamoyl]piperazine-1-carboxylate

Tert-butyl 4-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]carbamoyl]piperazine-1-carboxylate (PubChem CID 156773930) has the molecular formula C29H35F5N4O5 and a molecular weight of 614.61 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 4-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]carbamoyl]piperazine-1-carboxylate
PubChem CID156773930
Molecular FormulaC29H35F5N4O5
Molecular Weight614.61 g/mol
Exact Mass614.25
IUPAC Nametert-butyl 4-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]carbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Nc2ccc(N3C[C@@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)cc2)CC1
InChIInChI=1S/C29H35F5N4O5/c1-28(2,3)43-27(40)37-14-12-36(13-15-37)26(39)35-20-6-8-21(9-7-20)38-17-24(16-22(38)18-41-25(30)31)42-23-10-4-19(5-11-23)29(32,33)34/h4-11,22,24-25H,12-18H2,1-3H3,(H,35,39)/t22-,24-/m0/s1
InChIKeyPIFSLKRRMTYRRC-UPVQGACJSA-N
XLogP6.06
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.61
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]carbamoyl]piperazine-1-carboxylate?
The IUPAC name of Tert-butyl 4-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]carbamoyl]piperazine-1-carboxylate (CID 156773930) is tert-butyl 4-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for Tert-butyl 4-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for Tert-butyl 4-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]carbamoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)Nc2ccc(N3C[C@@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)cc2)CC1.
What is the InChIKey of Tert-butyl 4-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]carbamoyl]piperazine-1-carboxylate?
The InChIKey is PIFSLKRRMTYRRC-UPVQGACJSA-N. The full InChI is InChI=1S/C29H35F5N4O5/c1-28(2,3)43-27(40)37-14-12-36(13-15-37)26(39)35-20-6-8-21(9-7-20)38-17-24(16-22(38)18-41-25(30)31)42-23-10-4-19(5-11-23)29(32,33)34/h4-11,22,24-25H,12-18H2,1-3H3,(H,35,39)/t22-,24-/m0/s1.
What are the key properties of Tert-butyl 4-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]carbamoyl]piperazine-1-carboxylate?
Tert-butyl 4-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 614.61 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 156773930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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