N,N,N',N'-tetrakis[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]ethane-1,2-diamine

C38H40F12N6O4 — CID 101464002

IUPACN,N,N',N'-tetrakis[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]ethane-1,2-diamine
SMILESCc1c(OCC(F)(F)F)ccnc1CN(CCN(Cc1nccc(OCC(F)(F)F)c1C)Cc1nccc(OCC(F)(F)F)c1C)Cc1nccc(OCC(F)(F)F)c1C
InChIInChI=1S/C38H40F12N6O4/c1-23-27(51-9-5-31(23)57-19-35(39,40)41)15-55(16-28-24(2)32(6-10-52-28)58-20-36(42,43)44)13-14-56(17-29-25(3)33(7-11-53-29)59-21-37(45,46)47)18-30-26(4)34(8-12-54-30)60-22-38(48,49)50/h5-12H,13-22H2,1-4H3
InChIKeyNYSRUPINFUTIDM-UHFFFAOYSA-N
MW872.75 g/mol
LogP8.97
Rot. Bonds19

About N,N,N',N'-tetrakis[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]ethane-1,2-diamine

N,N,N',N'-tetrakis[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]ethane-1,2-diamine (PubChem CID 101464002) has the molecular formula C38H40F12N6O4 and a molecular weight of 872.75 g/mol. Its IUPAC name is N,N,N',N'-tetrakis[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N,N',N'-tetrakis[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]ethane-1,2-diamine
PubChem CID101464002
Molecular FormulaC38H40F12N6O4
Molecular Weight872.75 g/mol
Exact Mass872.29
IUPAC NameN,N,N',N'-tetrakis[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]ethane-1,2-diamine
SMILESCc1c(OCC(F)(F)F)ccnc1CN(CCN(Cc1nccc(OCC(F)(F)F)c1C)Cc1nccc(OCC(F)(F)F)c1C)Cc1nccc(OCC(F)(F)F)c1C
InChIInChI=1S/C38H40F12N6O4/c1-23-27(51-9-5-31(23)57-19-35(39,40)41)15-55(16-28-24(2)32(6-10-52-28)58-20-36(42,43)44)13-14-56(17-29-25(3)33(7-11-53-29)59-21-37(45,46)47)18-30-26(4)34(8-12-54-30)60-22-38(48,49)50/h5-12H,13-22H2,1-4H3
InChIKeyNYSRUPINFUTIDM-UHFFFAOYSA-N
XLogP8.97
TPSA94.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.75
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecoxy)phenyl]-2,6-dipyridin-2-ylpyridine
CID 132597360
4'-((4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononyl)oxy)-2,2':6',2''-terpyridine
CID 172011955
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methyl-N-(2-pyridin-3-ylethyl)piperidin-4-amine
CID 126794764
N-[1,1-difluoro-2-[4-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethyl]-N-methyl-2-(1-methylpiperidin-4-yl)oxypyridin-4-amine
CID 139297263
1-[[6-(Difluoromethoxy)-3-pyridinyl]methyl]-4-propan-2-ylpiperazine;1-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-4-propan-2-ylpiperazine;1-[(2-methoxy-3-pyridinyl)methyl]-4-propan-2-ylpiperazine;1-[(2-methoxy-4-pyridinyl)methyl]-4-propan-2-ylpiperazine;1-[(3-methoxy-2-pyridinyl)methyl]-4-propan-2-ylpiperazine;1-[(5-methoxy-2-pyridinyl)methyl]-4-propan-2-ylpiperazine;1-[(5-methoxy-3-pyridinyl)methyl]-4-propan-2-ylpiperazine;1-[(6-methoxy-3-pyridinyl)methyl]-4-propan-2-ylpiperazine;1-propan-2-yl-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine
CID 158401242
1-Isoquinolin-1-ylisoquinoline;4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine
CID 158765086
2,6-bis[(dimethylamino)methyl]-1H-pyridin-4-one;2-[6-[2-(dimethylamino)ethyl]-2-pyridinyl]-N,N-dimethylethanamine;1-[6-[(dimethylamino)methyl]-4-methoxy-2-pyridinyl]-N,N-dimethylmethanamine;1-[6-[(dimethylamino)methyl]-4-methyl-2-pyridinyl]-N,N-dimethylmethanamine;1-[6-[(dimethylamino)methyl]pyrazin-2-yl]-N,N-dimethylmethanamine;1-[6-[(dimethylamino)methyl]-4-(trifluoromethyl)-2-pyridinyl]-N,N-dimethylmethanamine;3,13-dimethyl-3,13,19-triazabicyclo[13.3.1]nonadeca-1(19),15,17-triene
CID 159479533
2,6-dimethylpyridine;5-fluoro-2-methylpyridine;methane;5-methoxy-2-methylpyridine;1-methylcyclopenta-1,3-diene;tris(2-methylpyridine);4-methylpyridine;4-(6-methyl-3-pyridinyl)morpholine;3-methyl-2H-pyrrole;2-methyl-6-(trifluoromethyl)pyridine;toluene
CID 159890744
2-Ethyl-4-methoxy-3,5-dimethylpyridine;2-ethyl-4-methoxy-3-methylpyridine;2-ethyl-3-methylpyridine;2-ethyl-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine;2-ethylpyridine
CID 160181531
1-Fluoro-4-propan-2-ylbenzene;methane;2-methyl-4-propan-2-ylpyridine;5-propan-2-yl-2-propan-2-yloxypyridine;4-propan-2-ylpyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine
CID 160584601
1-Fluoro-4-propan-2-ylbenzene;methane;2-methyl-4-propan-2-ylpyridine;5-propan-2-yl-2-propan-2-yloxypyridine;4-propan-2-ylpyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine
CID 161101081
2-(1,1-Difluoroethyl)-4-propan-2-ylpyridine;1-fluoro-4-propan-2-ylbenzene;2-methyl-4-propan-2-ylpyridine;5-propan-2-yl-2-propan-2-yloxypyridine;4-propan-2-ylpyridine
CID 161936005

Frequently Asked Questions

What is the IUPAC name of N,N,N',N'-tetrakis[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]ethane-1,2-diamine?
The IUPAC name of N,N,N',N'-tetrakis[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]ethane-1,2-diamine (CID 101464002) is N,N,N',N'-tetrakis[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N,N',N'-tetrakis[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N,N,N',N'-tetrakis[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]ethane-1,2-diamine is Cc1c(OCC(F)(F)F)ccnc1CN(CCN(Cc1nccc(OCC(F)(F)F)c1C)Cc1nccc(OCC(F)(F)F)c1C)Cc1nccc(OCC(F)(F)F)c1C.
What is the InChIKey of N,N,N',N'-tetrakis[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]ethane-1,2-diamine?
The InChIKey is NYSRUPINFUTIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F12N6O4/c1-23-27(51-9-5-31(23)57-19-35(39,40)41)15-55(16-28-24(2)32(6-10-52-28)58-20-36(42,43)44)13-14-56(17-29-25(3)33(7-11-53-29)59-21-37(45,46)47)18-30-26(4)34(8-12-54-30)60-22-38(48,49)50/h5-12H,13-22H2,1-4H3.
What are the key properties of N,N,N',N'-tetrakis[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]ethane-1,2-diamine?
N,N,N',N'-tetrakis[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]ethane-1,2-diamine has a molecular weight of 872.75 g/mol, XLogP of 8.97, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N',N'-tetrakis[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 101464002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).