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

C42H45F2N3 — CID 21352405

IUPACN-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
SMILESCc1cc(-c2cccc(CN(c3ccc(F)c(F)c3)C3CCN(Cc4ccnc(-c5cc(C)c(C)c(C)c5)c4)CC3)c2)cc(C)c1C
InChIInChI=1S/C42H45F2N3/c1-27-18-36(19-28(2)31(27)5)35-9-7-8-33(22-35)26-47(39-10-11-40(43)41(44)24-39)38-13-16-46(17-14-38)25-34-12-15-45-42(23-34)37-20-29(3)32(6)30(4)21-37/h7-12,15,18-24,38H,13-14,16-17,25-26H2,1-6H3
InChIKeyQEBIFUANNVGKSR-UHFFFAOYSA-N
MW629.84 g/mol
LogP10.22
Rot. Bonds8

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

N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine (PubChem CID 21352405) has the molecular formula C42H45F2N3 and a molecular weight of 629.84 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
PubChem CID21352405
Molecular FormulaC42H45F2N3
Molecular Weight629.84 g/mol
Exact Mass629.36
IUPAC NameN-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
SMILESCc1cc(-c2cccc(CN(c3ccc(F)c(F)c3)C3CCN(Cc4ccnc(-c5cc(C)c(C)c(C)c5)c4)CC3)c2)cc(C)c1C
InChIInChI=1S/C42H45F2N3/c1-27-18-36(19-28(2)31(27)5)35-9-7-8-33(22-35)26-47(39-10-11-40(43)41(44)24-39)38-13-16-46(17-14-38)25-34-12-15-45-42(23-34)37-20-29(3)32(6)30(4)21-37/h7-12,15,18-24,38H,13-14,16-17,25-26H2,1-6H3
InChIKeyQEBIFUANNVGKSR-UHFFFAOYSA-N
XLogP10.22
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.84
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine with MolForge

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Related Compounds

4-[6-(4-Fluorophenyl)-3,4-dihydronaphthalen-1-yl]pyridine
CID 25033735
4-[6-(3,4-Difluorophenyl)-3,4-dihydronaphthalen-1-yl]pyridine
CID 25033658
4-[6-(4-Fluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine
CID 25033726
4-[6-(3,4-Difluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine
CID 25033809
2-Phenyl-5-[(5-phenyl-3-pyridinyl)methyl]pyridine
CID 73356736
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
3-(2,4,6-Trimethylbenzylidene)anabaseine
CID 11536605
1-(2-Fluoro-phenyl)-4-[5-(4-fluoro-phenyl)-pyridin-3-ylmethyl]-piperazine
CID 21186115
1-[5-(4-Fluoro-phenyl)-pyridin-3-ylmethyl]-4-phenyl-piperazine
CID 21186124
1-(4-Fluoro-phenyl)-4-[5-(4-fluoro-phenyl)-pyridin-3-ylmethyl]-piperazine
CID 21186192
4-[6-(3,4-Difluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine;hydrochloride
CID 25033808
3-(2,2-Dipyridin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]pyridine
CID 66829417

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The IUPAC name of N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine (CID 21352405) is N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine.
What is the SMILES notation for N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The canonical SMILES for N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine is Cc1cc(-c2cccc(CN(c3ccc(F)c(F)c3)C3CCN(Cc4ccnc(-c5cc(C)c(C)c(C)c5)c4)CC3)c2)cc(C)c1C.
What is the InChIKey of N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The InChIKey is QEBIFUANNVGKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F2N3/c1-27-18-36(19-28(2)31(27)5)35-9-7-8-33(22-35)26-47(39-10-11-40(43)41(44)24-39)38-13-16-46(17-14-38)25-34-12-15-45-42(23-34)37-20-29(3)32(6)30(4)21-37/h7-12,15,18-24,38H,13-14,16-17,25-26H2,1-6H3.
What are the key properties of N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 629.84 g/mol, XLogP of 10.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 21352405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).