N-(3,4-difluorophenyl)-N,1-bis[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine

C41H44F2N4 — CID 21352400

IUPACN-(3,4-difluorophenyl)-N,1-bis[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
SMILESCc1cc(-c2cc(CN3CCC(N(Cc4ccnc(-c5cc(C)c(C)c(C)c5)c4)c4ccc(F)c(F)c4)CC3)ccn2)cc(C)c1C
InChIInChI=1S/C41H44F2N4/c1-26-17-34(18-27(2)30(26)5)40-21-32(9-13-44-40)24-46-15-11-36(12-16-46)47(37-7-8-38(42)39(43)23-37)25-33-10-14-45-41(22-33)35-19-28(3)31(6)29(4)20-35/h7-10,13-14,17-23,36H,11-12,15-16,24-25H2,1-6H3
InChIKeyFSPOLISJJLVASX-UHFFFAOYSA-N
MW630.83 g/mol
LogP9.61
Rot. Bonds8

About N-(3,4-difluorophenyl)-N,1-bis[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine

N-(3,4-difluorophenyl)-N,1-bis[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine (PubChem CID 21352400) has the molecular formula C41H44F2N4 and a molecular weight of 630.83 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-N,1-bis[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-N,1-bis[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
PubChem CID21352400
Molecular FormulaC41H44F2N4
Molecular Weight630.83 g/mol
Exact Mass630.35
IUPAC NameN-(3,4-difluorophenyl)-N,1-bis[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
SMILESCc1cc(-c2cc(CN3CCC(N(Cc4ccnc(-c5cc(C)c(C)c(C)c5)c4)c4ccc(F)c(F)c4)CC3)ccn2)cc(C)c1C
InChIInChI=1S/C41H44F2N4/c1-26-17-34(18-27(2)30(26)5)40-21-32(9-13-44-40)24-46-15-11-36(12-16-46)47(37-7-8-38(42)39(43)23-37)25-33-10-14-45-41(22-33)35-19-28(3)31(6)29(4)20-35/h7-10,13-14,17-23,36H,11-12,15-16,24-25H2,1-6H3
InChIKeyFSPOLISJJLVASX-UHFFFAOYSA-N
XLogP9.61
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.83
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Anabasamine
CID 161313
1,1'-((Butane-1,4-diylbis(4,1-phenylene))bis(methylene))bis(4-(dimethylamino)pyridin-1-ium) bromide
CID 52952144
1-[5-[3,5-Bis[5-(3-phenylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-phenylpyridin-1-ium tribromide
CID 23729443
2-Phenyl-5-[(5-phenyl-3-pyridinyl)methyl]pyridine
CID 73356736
4-Piperidin-1-yl-1-[[4-[3-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]propyl]phenyl]methyl]pyridin-1-ium dibromide
CID 54582591
N-methyl-1-[[3-[3-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine dibromide
CID 11227850
1-(2-Fluoro-phenyl)-4-[5-(4-fluoro-phenyl)-pyridin-3-ylmethyl]-piperazine
CID 21186115
1-(4-Fluoro-phenyl)-4-[5-(4-fluoro-phenyl)-pyridin-3-ylmethyl]-piperazine
CID 21186192
3-Benzyl-1-[5-[2,4,5-tris[5-(3-benzylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium tetrabromide
CID 44159304
3-Phenyl-1-[5-[2,4,5-tris[5-(3-phenylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium tetrabromide
CID 44159538
3-(2,2-Dipyridin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]pyridine
CID 66829417
(8S)-N-[[4-[(pyridin-3-ylmethylamino)methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 135313574

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-N,1-bis[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The IUPAC name of N-(3,4-difluorophenyl)-N,1-bis[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine (CID 21352400) is N-(3,4-difluorophenyl)-N,1-bis[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine.
What is the SMILES notation for N-(3,4-difluorophenyl)-N,1-bis[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The canonical SMILES for N-(3,4-difluorophenyl)-N,1-bis[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine is Cc1cc(-c2cc(CN3CCC(N(Cc4ccnc(-c5cc(C)c(C)c(C)c5)c4)c4ccc(F)c(F)c4)CC3)ccn2)cc(C)c1C.
What is the InChIKey of N-(3,4-difluorophenyl)-N,1-bis[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The InChIKey is FSPOLISJJLVASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44F2N4/c1-26-17-34(18-27(2)30(26)5)40-21-32(9-13-44-40)24-46-15-11-36(12-16-46)47(37-7-8-38(42)39(43)23-37)25-33-10-14-45-41(22-33)35-19-28(3)31(6)29(4)20-35/h7-10,13-14,17-23,36H,11-12,15-16,24-25H2,1-6H3.
What are the key properties of N-(3,4-difluorophenyl)-N,1-bis[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
N-(3,4-difluorophenyl)-N,1-bis[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 630.83 g/mol, XLogP of 9.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-N,1-bis[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 21352400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).