tert-butyl 4-[2-[1-[4-[4-(3,4,5-trifluorophenyl)piperidine-1-carbonyl]phenyl]triazol-4-yl]propan-2-yl]piperazine-1-carboxylate

C32H39F3N6O3 — CID 166352671

IUPACtert-butyl 4-[2-[1-[4-[4-(3,4,5-trifluorophenyl)piperidine-1-carbonyl]phenyl]triazol-4-yl]propan-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(C)(C)c2cn(-c3ccc(C(=O)N4CCC(c5cc(F)c(F)c(F)c5)CC4)cc3)nn2)CC1
InChIInChI=1S/C32H39F3N6O3/c1-31(2,3)44-30(43)39-14-16-40(17-15-39)32(4,5)27-20-41(37-36-27)24-8-6-22(7-9-24)29(42)38-12-10-21(11-13-38)23-18-25(33)28(35)26(34)19-23/h6-9,18-21H,10-17H2,1-5H3
InChIKeyUZJPHRRQUNFZHQ-UHFFFAOYSA-N
MW612.70 g/mol
LogP5.49
Rot. Bonds5

About tert-butyl 4-[2-[1-[4-[4-(3,4,5-trifluorophenyl)piperidine-1-carbonyl]phenyl]triazol-4-yl]propan-2-yl]piperazine-1-carboxylate

tert-butyl 4-[2-[1-[4-[4-(3,4,5-trifluorophenyl)piperidine-1-carbonyl]phenyl]triazol-4-yl]propan-2-yl]piperazine-1-carboxylate (PubChem CID 166352671) has the molecular formula C32H39F3N6O3 and a molecular weight of 612.70 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-[4-[4-(3,4,5-trifluorophenyl)piperidine-1-carbonyl]phenyl]triazol-4-yl]propan-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[1-[4-[4-(3,4,5-trifluorophenyl)piperidine-1-carbonyl]phenyl]triazol-4-yl]propan-2-yl]piperazine-1-carboxylate
PubChem CID166352671
Molecular FormulaC32H39F3N6O3
Molecular Weight612.70 g/mol
Exact Mass612.30
IUPAC Nametert-butyl 4-[2-[1-[4-[4-(3,4,5-trifluorophenyl)piperidine-1-carbonyl]phenyl]triazol-4-yl]propan-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(C)(C)c2cn(-c3ccc(C(=O)N4CCC(c5cc(F)c(F)c(F)c5)CC4)cc3)nn2)CC1
InChIInChI=1S/C32H39F3N6O3/c1-31(2,3)44-30(43)39-14-16-40(17-15-39)32(4,5)27-20-41(37-36-27)24-8-6-22(7-9-24)29(42)38-12-10-21(11-13-38)23-18-25(33)28(35)26(34)19-23/h6-9,18-21H,10-17H2,1-5H3
InChIKeyUZJPHRRQUNFZHQ-UHFFFAOYSA-N
XLogP5.49
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.70
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]phenyl]piperidine-1-carboxylate
CID 164907724
3-[1-(4-methylphenyl)triazol-4-yl]-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]benzoic acid
CID 157077550
tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
CID 135194075
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
2-[1-[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]acetic acid
CID 148732466
tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate
CID 172570363
tert-butyl 4-[4-(tetrazol-1-yl)anilino]piperidine-1-carboxylate
CID 18539221
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid
CID 171488527
tert-butyl 4-(3-fluoro-5-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 91123600
3-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 162396091
tert-butyl 4-(2-amino-7-fluoro-3H-benzimidazol-5-yl)piperidine-1-carboxylate
CID 172553980

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-[4-[4-(3,4,5-trifluorophenyl)piperidine-1-carbonyl]phenyl]triazol-4-yl]propan-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[1-[4-[4-(3,4,5-trifluorophenyl)piperidine-1-carbonyl]phenyl]triazol-4-yl]propan-2-yl]piperazine-1-carboxylate (CID 166352671) is tert-butyl 4-[2-[1-[4-[4-(3,4,5-trifluorophenyl)piperidine-1-carbonyl]phenyl]triazol-4-yl]propan-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[1-[4-[4-(3,4,5-trifluorophenyl)piperidine-1-carbonyl]phenyl]triazol-4-yl]propan-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[1-[4-[4-(3,4,5-trifluorophenyl)piperidine-1-carbonyl]phenyl]triazol-4-yl]propan-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(C)(C)c2cn(-c3ccc(C(=O)N4CCC(c5cc(F)c(F)c(F)c5)CC4)cc3)nn2)CC1.
What is the InChIKey of tert-butyl 4-[2-[1-[4-[4-(3,4,5-trifluorophenyl)piperidine-1-carbonyl]phenyl]triazol-4-yl]propan-2-yl]piperazine-1-carboxylate?
The InChIKey is UZJPHRRQUNFZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N6O3/c1-31(2,3)44-30(43)39-14-16-40(17-15-39)32(4,5)27-20-41(37-36-27)24-8-6-22(7-9-24)29(42)38-12-10-21(11-13-38)23-18-25(33)28(35)26(34)19-23/h6-9,18-21H,10-17H2,1-5H3.
What are the key properties of tert-butyl 4-[2-[1-[4-[4-(3,4,5-trifluorophenyl)piperidine-1-carbonyl]phenyl]triazol-4-yl]propan-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-[1-[4-[4-(3,4,5-trifluorophenyl)piperidine-1-carbonyl]phenyl]triazol-4-yl]propan-2-yl]piperazine-1-carboxylate has a molecular weight of 612.70 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[1-[4-[4-(3,4,5-trifluorophenyl)piperidine-1-carbonyl]phenyl]triazol-4-yl]propan-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 166352671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).