tert-butyl 4-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate

C40H45F3N6O5 — CID 154684340

IUPACtert-butyl 4-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(N2CCOCC2)c1
InChIInChI=1S/C40H45F3N6O5/c1-27-34(22-33(24-44-27)46-36(50)30-6-5-7-32(20-30)40(41,42)43)31-21-35(48-16-18-52-19-17-48)37(45-23-31)53-26-29-10-8-28(9-11-29)25-47-12-14-49(15-13-47)38(51)54-39(2,3)4/h5-11,20-24H,12-19,25-26H2,1-4H3,(H,46,50)
InChIKeyJGHHXFNUVRDLQL-UHFFFAOYSA-N
MW746.83 g/mol
LogP7.19
Rot. Bonds9

About tert-butyl 4-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 154684340) has the molecular formula C40H45F3N6O5 and a molecular weight of 746.83 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID154684340
Molecular FormulaC40H45F3N6O5
Molecular Weight746.83 g/mol
Exact Mass746.34
IUPAC Nametert-butyl 4-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(N2CCOCC2)c1
InChIInChI=1S/C40H45F3N6O5/c1-27-34(22-33(24-44-27)46-36(50)30-6-5-7-32(20-30)40(41,42)43)31-21-35(48-16-18-52-19-17-48)37(45-23-31)53-26-29-10-8-28(9-11-29)25-47-12-14-49(15-13-47)38(51)54-39(2,3)4/h5-11,20-24H,12-19,25-26H2,1-4H3,(H,46,50)
InChIKeyJGHHXFNUVRDLQL-UHFFFAOYSA-N
XLogP7.19
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.83
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate (CID 154684340) is tert-butyl 4-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(N2CCOCC2)c1.
What is the InChIKey of tert-butyl 4-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is JGHHXFNUVRDLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F3N6O5/c1-27-34(22-33(24-44-27)46-36(50)30-6-5-7-32(20-30)40(41,42)43)31-21-35(48-16-18-52-19-17-48)37(45-23-31)53-26-29-10-8-28(9-11-29)25-47-12-14-49(15-13-47)38(51)54-39(2,3)4/h5-11,20-24H,12-19,25-26H2,1-4H3,(H,46,50).
What are the key properties of tert-butyl 4-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 746.83 g/mol, XLogP of 7.19, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 154684340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).