tert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-benzoxazol-5-yl]piperidine-1-carboxylate

C30H35F3N4O4 — CID 118391385

IUPACtert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-benzoxazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3oc(C(=O)N4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)nc3c2)CC1
InChIInChI=1S/C30H35F3N4O4/c1-29(2,3)41-28(39)37-12-10-21(11-13-37)22-6-9-25-24(18-22)34-26(40-25)27(38)36-16-14-35(15-17-36)19-20-4-7-23(8-5-20)30(31,32)33/h4-9,18,21H,10-17,19H2,1-3H3
InChIKeyKFZCWGATFUJXBP-UHFFFAOYSA-N
MW572.63 g/mol
LogP5.92
Rot. Bonds4

About tert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-benzoxazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-benzoxazol-5-yl]piperidine-1-carboxylate (PubChem CID 118391385) has the molecular formula C30H35F3N4O4 and a molecular weight of 572.63 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-benzoxazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-benzoxazol-5-yl]piperidine-1-carboxylate
PubChem CID118391385
Molecular FormulaC30H35F3N4O4
Molecular Weight572.63 g/mol
Exact Mass572.26
IUPAC Nametert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-benzoxazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3oc(C(=O)N4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)nc3c2)CC1
InChIInChI=1S/C30H35F3N4O4/c1-29(2,3)41-28(39)37-12-10-21(11-13-37)22-6-9-25-24(18-22)34-26(40-25)27(38)36-16-14-35(15-17-36)19-20-4-7-23(8-5-20)30(31,32)33/h4-9,18,21H,10-17,19H2,1-3H3
InChIKeyKFZCWGATFUJXBP-UHFFFAOYSA-N
XLogP5.92
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.63
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-benzoxazol-5-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyridin-5-yl]piperidine-1-carboxylate
CID 118391388
tert-butyl 4-[2-[4-[[4-(difluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3H-benzimidazol-5-yl]piperidine-1-carboxylate
CID 118397048
(1-methyl-5-piperidin-4-ylbenzimidazol-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 118391351
tert-butyl 4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 156786565
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate
CID 58817530
tert-butyl 4-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate
CID 112719873
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 134365443
tert-butyl 4-[(2-amino-5-cyclopropylphenyl)methyl]piperazine-1-carboxylate
CID 146037472
tert-butyl 4-[[2-(cyanomethyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate
CID 112719870
[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 35614259
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-benzoxazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-benzoxazol-5-yl]piperidine-1-carboxylate (CID 118391385) is tert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-benzoxazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-benzoxazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-benzoxazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc3oc(C(=O)N4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)nc3c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-benzoxazol-5-yl]piperidine-1-carboxylate?
The InChIKey is KFZCWGATFUJXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N4O4/c1-29(2,3)41-28(39)37-12-10-21(11-13-37)22-6-9-25-24(18-22)34-26(40-25)27(38)36-16-14-35(15-17-36)19-20-4-7-23(8-5-20)30(31,32)33/h4-9,18,21H,10-17,19H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-benzoxazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-benzoxazol-5-yl]piperidine-1-carboxylate has a molecular weight of 572.63 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-benzoxazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118391385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).