tert-butyl 2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate;4-(difluoromethoxy)aniline;4-(difluoromethoxy)-N-phenylaniline;2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid;hydroiodide

C74H79F8IN10O10 — CID 158443104

IUPACtert-butyl 2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate;4-(difluoromethoxy)aniline;4-(difluoromethoxy)-N-phenylaniline;2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid;hydroiodide
SMILESCC(C)(C)OC(=O)COCC1CCN(c2cncc(N(c3ccccc3)c3ccc(OC(F)F)cc3)n2)CC1.FC(F)Oc1ccc(Nc2ccccc2)cc1.I.Nc1ccc(OC(F)F)cc1.O=C(O)COCC1CCN(c2cncc(N(c3ccccc3)c3ccc(OC(F)F)cc3)n2)CC1
InChIInChI=1S/C29H34F2N4O4.C25H26F2N4O4.C13H11F2NO.C7H7F2NO.HI/c1-29(2,3)39-27(36)20-37-19-21-13-15-34(16-14-21)25-17-32-18-26(33-25)35(22-7-5-4-6-8-22)23-9-11-24(12-10-23)38-28(30)31;26-25(27)35-21-8-6-20(7-9-21)31(19-4-2-1-3-5-19)23-15-28-14-22(29-23)30-12-10-18(11-13-30)16-34-17-24(32)33;14-13(15)17-12-8-6-11(7-9-12)16-10-4-2-1-3-5-10;8-7(9)11-6-3-1-5(10)2-4-6;/h4-12,17-18,21,28H,13-16,19-20H2,1-3H3;1-9,14-15,18,25H,10-13,16-17H2,(H,32,33);1-9,13,16H;1-4,7H,10H2;1H
InChIKeyBFFFHRYEPYOVAG-UHFFFAOYSA-N
MW1547.39 g/mol
LogP17.51
Rot. Bonds26

About tert-butyl 2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate;4-(difluoromethoxy)aniline;4-(difluoromethoxy)-N-phenylaniline;2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid;hydroiodide

tert-butyl 2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate;4-(difluoromethoxy)aniline;4-(difluoromethoxy)-N-phenylaniline;2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid;hydroiodide (PubChem CID 158443104) has the molecular formula C74H79F8IN10O10 and a molecular weight of 1547.39 g/mol. Its IUPAC name is tert-butyl 2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate;4-(difluoromethoxy)aniline;4-(difluoromethoxy)-N-phenylaniline;2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid;hydroiodide.

Molecular Properties

Compound Nametert-butyl 2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate;4-(difluoromethoxy)aniline;4-(difluoromethoxy)-N-phenylaniline;2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid;hydroiodide
PubChem CID158443104
Molecular FormulaC74H79F8IN10O10
Molecular Weight1547.39 g/mol
Exact Mass1546.49
IUPAC Nametert-butyl 2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate;4-(difluoromethoxy)aniline;4-(difluoromethoxy)-N-phenylaniline;2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid;hydroiodide
SMILESCC(C)(C)OC(=O)COCC1CCN(c2cncc(N(c3ccccc3)c3ccc(OC(F)F)cc3)n2)CC1.FC(F)Oc1ccc(Nc2ccccc2)cc1.I.Nc1ccc(OC(F)F)cc1.O=C(O)COCC1CCN(c2cncc(N(c3ccccc3)c3ccc(OC(F)F)cc3)n2)CC1
InChIInChI=1S/C29H34F2N4O4.C25H26F2N4O4.C13H11F2NO.C7H7F2NO.HI/c1-29(2,3)39-27(36)20-37-19-21-13-15-34(16-14-21)25-17-32-18-26(33-25)35(22-7-5-4-6-8-22)23-9-11-24(12-10-23)38-28(30)31;26-25(27)35-21-8-6-20(7-9-21)31(19-4-2-1-3-5-19)23-15-28-14-22(29-23)30-12-10-18(11-13-30)16-34-17-24(32)33;14-13(15)17-12-8-6-11(7-9-12)16-10-4-2-1-3-5-10;8-7(9)11-6-3-1-5(10)2-4-6;/h4-12,17-18,21,28H,13-16,19-20H2,1-3H3;1-9,14-15,18,25H,10-13,16-17H2,(H,32,33);1-9,13,16H;1-4,7H,10H2;1H
InChIKeyBFFFHRYEPYOVAG-UHFFFAOYSA-N
XLogP17.51
TPSA221.55 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001547.39
LogP ≤ 517.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate;4-(difluoromethoxy)aniline;4-(difluoromethoxy)-N-phenylaniline;2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid;hydroiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate;4-(difluoromethoxy)aniline;4-(difluoromethoxy)-N-phenylaniline;2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid;hydroiodide?
The IUPAC name of tert-butyl 2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate;4-(difluoromethoxy)aniline;4-(difluoromethoxy)-N-phenylaniline;2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid;hydroiodide (CID 158443104) is tert-butyl 2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate;4-(difluoromethoxy)aniline;4-(difluoromethoxy)-N-phenylaniline;2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid;hydroiodide.
What is the SMILES notation for tert-butyl 2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate;4-(difluoromethoxy)aniline;4-(difluoromethoxy)-N-phenylaniline;2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid;hydroiodide?
The canonical SMILES for tert-butyl 2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate;4-(difluoromethoxy)aniline;4-(difluoromethoxy)-N-phenylaniline;2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid;hydroiodide is CC(C)(C)OC(=O)COCC1CCN(c2cncc(N(c3ccccc3)c3ccc(OC(F)F)cc3)n2)CC1.FC(F)Oc1ccc(Nc2ccccc2)cc1.I.Nc1ccc(OC(F)F)cc1.O=C(O)COCC1CCN(c2cncc(N(c3ccccc3)c3ccc(OC(F)F)cc3)n2)CC1.
What is the InChIKey of tert-butyl 2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate;4-(difluoromethoxy)aniline;4-(difluoromethoxy)-N-phenylaniline;2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid;hydroiodide?
The InChIKey is BFFFHRYEPYOVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N4O4.C25H26F2N4O4.C13H11F2NO.C7H7F2NO.HI/c1-29(2,3)39-27(36)20-37-19-21-13-15-34(16-14-21)25-17-32-18-26(33-25)35(22-7-5-4-6-8-22)23-9-11-24(12-10-23)38-28(30)31;26-25(27)35-21-8-6-20(7-9-21)31(19-4-2-1-3-5-19)23-15-28-14-22(29-23)30-12-10-18(11-13-30)16-34-17-24(32)33;14-13(15)17-12-8-6-11(7-9-12)16-10-4-2-1-3-5-10;8-7(9)11-6-3-1-5(10)2-4-6;/h4-12,17-18,21,28H,13-16,19-20H2,1-3H3;1-9,14-15,18,25H,10-13,16-17H2,(H,32,33);1-9,13,16H;1-4,7H,10H2;1H.
What are the key properties of tert-butyl 2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate;4-(difluoromethoxy)aniline;4-(difluoromethoxy)-N-phenylaniline;2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid;hydroiodide?
tert-butyl 2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate;4-(difluoromethoxy)aniline;4-(difluoromethoxy)-N-phenylaniline;2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid;hydroiodide has a molecular weight of 1547.39 g/mol, XLogP of 17.51, 26 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate;4-(difluoromethoxy)aniline;4-(difluoromethoxy)-N-phenylaniline;2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid;hydroiodide is sourced from PubChem (CID 158443104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).