tert-butyl 3-[4-[5-[[4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate

C34H41F3N6O3 — CID 139550892

IUPACtert-butyl 3-[4-[5-[[4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCN(c2cnc(C(=O)Nc3ccc(-c4ccccc4)c(CN4CCC[C@H]4C(F)(F)F)c3)cn2)CC1
InChIInChI=1S/C34H41F3N6O3/c1-33(2,3)46-31(44)13-15-41-16-18-42(19-17-41)30-22-38-28(21-39-30)32(45)40-26-11-12-27(24-8-5-4-6-9-24)25(20-26)23-43-14-7-10-29(43)34(35,36)37/h4-6,8-9,11-12,20-22,29H,7,10,13-19,23H2,1-3H3,(H,40,45)/t29-/m0/s1
InChIKeyVJXDNHGZFAORLP-LJAQVGFWSA-N
MW638.74 g/mol
LogP5.78
Rot. Bonds9

About tert-butyl 3-[4-[5-[[4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate

tert-butyl 3-[4-[5-[[4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate (PubChem CID 139550892) has the molecular formula C34H41F3N6O3 and a molecular weight of 638.74 g/mol. Its IUPAC name is tert-butyl 3-[4-[5-[[4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[5-[[4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate
PubChem CID139550892
Molecular FormulaC34H41F3N6O3
Molecular Weight638.74 g/mol
Exact Mass638.32
IUPAC Nametert-butyl 3-[4-[5-[[4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCN(c2cnc(C(=O)Nc3ccc(-c4ccccc4)c(CN4CCC[C@H]4C(F)(F)F)c3)cn2)CC1
InChIInChI=1S/C34H41F3N6O3/c1-33(2,3)46-31(44)13-15-41-16-18-42(19-17-41)30-22-38-28(21-39-30)32(45)40-26-11-12-27(24-8-5-4-6-9-24)25(20-26)23-43-14-7-10-29(43)34(35,36)37/h4-6,8-9,11-12,20-22,29H,7,10,13-19,23H2,1-3H3,(H,40,45)/t29-/m0/s1
InChIKeyVJXDNHGZFAORLP-LJAQVGFWSA-N
XLogP5.78
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.74
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[4-[5-[[4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[5-[[4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate?
The IUPAC name of tert-butyl 3-[4-[5-[[4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate (CID 139550892) is tert-butyl 3-[4-[5-[[4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-[5-[[4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate?
The canonical SMILES for tert-butyl 3-[4-[5-[[4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate is CC(C)(C)OC(=O)CCN1CCN(c2cnc(C(=O)Nc3ccc(-c4ccccc4)c(CN4CCC[C@H]4C(F)(F)F)c3)cn2)CC1.
What is the InChIKey of tert-butyl 3-[4-[5-[[4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate?
The InChIKey is VJXDNHGZFAORLP-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H41F3N6O3/c1-33(2,3)46-31(44)13-15-41-16-18-42(19-17-41)30-22-38-28(21-39-30)32(45)40-26-11-12-27(24-8-5-4-6-9-24)25(20-26)23-43-14-7-10-29(43)34(35,36)37/h4-6,8-9,11-12,20-22,29H,7,10,13-19,23H2,1-3H3,(H,40,45)/t29-/m0/s1.
What are the key properties of tert-butyl 3-[4-[5-[[4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate?
tert-butyl 3-[4-[5-[[4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate has a molecular weight of 638.74 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[5-[[4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate is sourced from PubChem (CID 139550892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).