tert-butyl 4-[[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate

C33H45F3N4O4 — CID 58665832

IUPACtert-butyl 4-[[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)N2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)C[C@@H]2C(C)(C)C)CC1
InChIInChI=1S/C33H45F3N4O4/c1-31(2,3)27-22-39(28(23-10-8-7-9-11-23)24-12-14-26(15-13-24)43-33(34,35)36)20-21-40(27)29(41)37-25-16-18-38(19-17-25)30(42)44-32(4,5)6/h7-15,25,27-28H,16-22H2,1-6H3,(H,37,41)/t27-,28?/m1/s1
InChIKeyMKEIRULFLRWRAL-QXPUDEPPSA-N
MW618.74 g/mol
LogP6.82
Rot. Bonds5

About tert-butyl 4-[[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 58665832) has the molecular formula C33H45F3N4O4 and a molecular weight of 618.74 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate
PubChem CID58665832
Molecular FormulaC33H45F3N4O4
Molecular Weight618.74 g/mol
Exact Mass618.34
IUPAC Nametert-butyl 4-[[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)N2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)C[C@@H]2C(C)(C)C)CC1
InChIInChI=1S/C33H45F3N4O4/c1-31(2,3)27-22-39(28(23-10-8-7-9-11-23)24-12-14-26(15-13-24)43-33(34,35)36)20-21-40(27)29(41)37-25-16-18-38(19-17-25)30(42)44-32(4,5)6/h7-15,25,27-28H,16-22H2,1-6H3,(H,37,41)/t27-,28?/m1/s1
InChIKeyMKEIRULFLRWRAL-QXPUDEPPSA-N
XLogP6.82
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate (CID 58665832) is tert-butyl 4-[[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)N2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)C[C@@H]2C(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is MKEIRULFLRWRAL-QXPUDEPPSA-N. The full InChI is InChI=1S/C33H45F3N4O4/c1-31(2,3)27-22-39(28(23-10-8-7-9-11-23)24-12-14-26(15-13-24)43-33(34,35)36)20-21-40(27)29(41)37-25-16-18-38(19-17-25)30(42)44-32(4,5)6/h7-15,25,27-28H,16-22H2,1-6H3,(H,37,41)/t27-,28?/m1/s1.
What are the key properties of tert-butyl 4-[[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 618.74 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 58665832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).