(1R)-1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine

C28H38ClN5O — CID 29256610

IUPAC(1R)-1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine
SMILESCOCCN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(Cc2c(C)nn(C)c2Cl)CC1
InChIInChI=1S/C28H38ClN5O/c1-22-26(28(29)32(2)31-22)21-33-14-11-25(12-15-33)27(18-23-8-5-4-6-9-23)34(16-17-35-3)20-24-10-7-13-30-19-24/h4-10,13,19,25,27H,11-12,14-18,20-21H2,1-3H3/t27-/m1/s1
InChIKeyFBDUEJNOJLYMGS-HHHXNRCGSA-N
MW496.10 g/mol
LogP4.75
Rot. Bonds11

About (1R)-1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine

(1R)-1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine (PubChem CID 29256610) has the molecular formula C28H38ClN5O and a molecular weight of 496.10 g/mol. Its IUPAC name is (1R)-1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name(1R)-1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine
PubChem CID29256610
Molecular FormulaC28H38ClN5O
Molecular Weight496.10 g/mol
Exact Mass495.28
IUPAC Name(1R)-1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine
SMILESCOCCN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(Cc2c(C)nn(C)c2Cl)CC1
InChIInChI=1S/C28H38ClN5O/c1-22-26(28(29)32(2)31-22)21-33-14-11-25(12-15-33)27(18-23-8-5-4-6-9-23)34(16-17-35-3)20-24-10-7-13-30-19-24/h4-10,13,19,25,27H,11-12,14-18,20-21H2,1-3H3/t27-/m1/s1
InChIKeyFBDUEJNOJLYMGS-HHHXNRCGSA-N
XLogP4.75
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.10
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine
CID 42168993
N-[1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-2-phenylethyl]-N,2,5-trimethylpyrazole-3-carboxamide
CID 45205013
1-benzofuran-2-yl-[4-[1-[2-methoxyethyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methanone
CID 118757257
6-[4-[1-[2-methoxyethyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 45226926
4-benzyl-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine
CID 52551408
(1S)-N-(2-methoxyethyl)-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-2-phenyl-N-(pyridin-2-ylmethyl)ethanamine
CID 26335823
[4-[(1S)-1-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 42452737
5-chloro-N,1,3-trimethyl-N-(pyridin-3-ylmethyl)pyrazole-4-sulfonamide
CID 4984513
2-(2-chlorophenoxy)-1-[4-[(1R)-1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]ethanone
CID 42407046
(2R)-N-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-N-(pyridin-3-ylmethyl)butan-2-amine
CID 94600630
[5-[[4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-3-ylmethyl)amino]ethyl]piperidin-1-yl]methyl]furan-2-yl]methanol
CID 126465797
1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 45203432

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine?
The IUPAC name of (1R)-1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine (CID 29256610) is (1R)-1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine.
What is the SMILES notation for (1R)-1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine?
The canonical SMILES for (1R)-1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine is COCCN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(Cc2c(C)nn(C)c2Cl)CC1.
What is the InChIKey of (1R)-1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine?
The InChIKey is FBDUEJNOJLYMGS-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H38ClN5O/c1-22-26(28(29)32(2)31-22)21-33-14-11-25(12-15-33)27(18-23-8-5-4-6-9-23)34(16-17-35-3)20-24-10-7-13-30-19-24/h4-10,13,19,25,27H,11-12,14-18,20-21H2,1-3H3/t27-/m1/s1.
What are the key properties of (1R)-1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine?
(1R)-1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine has a molecular weight of 496.10 g/mol, XLogP of 4.75, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine is sourced from PubChem (CID 29256610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).