N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride

C27H31ClF2N2O3 — CID 22558079

IUPACN-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride
SMILESCOc1cc(-c2cccc(CN(c3ccc(F)c(F)c3)C3CCNCC3)c2)cc(OC)c1OC.Cl
InChIInChI=1S/C27H30F2N2O3.ClH/c1-32-25-14-20(15-26(33-2)27(25)34-3)19-6-4-5-18(13-19)17-31(21-9-11-30-12-10-21)22-7-8-23(28)24(29)16-22;/h4-8,13-16,21,30H,9-12,17H2,1-3H3;1H
InChIKeyQOYABYCRYWIPHW-UHFFFAOYSA-N
MW505.01 g/mol
LogP5.84
Rot. Bonds8

About N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride

N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride (PubChem CID 22558079) has the molecular formula C27H31ClF2N2O3 and a molecular weight of 505.01 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride
PubChem CID22558079
Molecular FormulaC27H31ClF2N2O3
Molecular Weight505.01 g/mol
Exact Mass504.20
IUPAC NameN-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride
SMILESCOc1cc(-c2cccc(CN(c3ccc(F)c(F)c3)C3CCNCC3)c2)cc(OC)c1OC.Cl
InChIInChI=1S/C27H30F2N2O3.ClH/c1-32-25-14-20(15-26(33-2)27(25)34-3)19-6-4-5-18(13-19)17-31(21-9-11-30-12-10-21)22-7-8-23(28)24(29)16-22;/h4-8,13-16,21,30H,9-12,17H2,1-3H3;1H
InChIKeyQOYABYCRYWIPHW-UHFFFAOYSA-N
XLogP5.84
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.01
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine
CID 22557922
N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride
CID 22557804
N-(3,4-difluorophenyl)-N-[[1-methyl-6-(3,4,5-trimethoxyphenyl)-2H-pyridin-4-yl]methyl]piperidin-4-amine
CID 142818219
N-phenyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride
CID 22557951
1-[2-cyclopropyl-4-[3-[[4-[N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]-3,4-difluoroanilino]piperidin-1-yl]methyl]phenyl]-6-methoxyphenyl]ethanone
CID 142906076
4-[piperidin-4-yl-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]amino]benzenethiol
CID 70998943
N-(4-bromophenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine
CID 18174190
N,1-bis[[3-(3,4-dimethoxy-5-propylphenyl)phenyl]methyl]-N-(4-fluorophenyl)piperidin-4-amine
CID 142906090
N-(4-chlorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 18174152
N-(3-methoxyphenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride
CID 18174133
N-(4-chlorophenyl)-N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 142906194
N-(4-methylsulfanylphenyl)-1-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine;dihydrochloride
CID 70024438

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride?
The IUPAC name of N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride (CID 22558079) is N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride.
What is the SMILES notation for N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride?
The canonical SMILES for N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride is COc1cc(-c2cccc(CN(c3ccc(F)c(F)c3)C3CCNCC3)c2)cc(OC)c1OC.Cl.
What is the InChIKey of N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride?
The InChIKey is QOYABYCRYWIPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N2O3.ClH/c1-32-25-14-20(15-26(33-2)27(25)34-3)19-6-4-5-18(13-19)17-31(21-9-11-30-12-10-21)22-7-8-23(28)24(29)16-22;/h4-8,13-16,21,30H,9-12,17H2,1-3H3;1H.
What are the key properties of N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride?
N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride has a molecular weight of 505.01 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride is sourced from PubChem (CID 22558079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).