(4-bromophenyl)-[4-[(2S)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone

C24H30BrClN4O2 — CID 59427695

IUPAC(4-bromophenyl)-[4-[(2S)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone
SMILESCC[C@H]1CN(c2ncc(CO)cc2Cl)CCN1C1CCN(C(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C24H30BrClN4O2/c1-2-20-15-29(23-22(26)13-17(16-31)14-27-23)11-12-30(20)21-7-9-28(10-8-21)24(32)18-3-5-19(25)6-4-18/h3-6,13-14,20-21,31H,2,7-12,15-16H2,1H3/t20-/m0/s1
InChIKeyLDOPYFOULQMGDU-FQEVSTJZSA-N
MW521.89 g/mol
LogP4.20
Rot. Bonds5

About (4-bromophenyl)-[4-[(2S)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone

(4-bromophenyl)-[4-[(2S)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 59427695) has the molecular formula C24H30BrClN4O2 and a molecular weight of 521.89 g/mol. Its IUPAC name is (4-bromophenyl)-[4-[(2S)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[4-[(2S)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone
PubChem CID59427695
Molecular FormulaC24H30BrClN4O2
Molecular Weight521.89 g/mol
Exact Mass520.12
IUPAC Name(4-bromophenyl)-[4-[(2S)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone
SMILESCC[C@H]1CN(c2ncc(CO)cc2Cl)CCN1C1CCN(C(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C24H30BrClN4O2/c1-2-20-15-29(23-22(26)13-17(16-31)14-27-23)11-12-30(20)21-7-9-28(10-8-21)24(32)18-3-5-19(25)6-4-18/h3-6,13-14,20-21,31H,2,7-12,15-16H2,1H3/t20-/m0/s1
InChIKeyLDOPYFOULQMGDU-FQEVSTJZSA-N
XLogP4.20
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.89
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[6-[(3S)-4-[1-(4-bromobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-(2,2,2-trifluoroethyl)urea;molecular hydrogen
CID 159399375
[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(2,5-dimethylpyrrol-1-yl)phenyl]methanone
CID 59772552
4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile
CID 143279144
[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 11854448
[5-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)-3-pyridinyl]methanol
CID 63633970
[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
CID 11856039
(4-chlorophenyl)-[4-[2-ethyl-4-[3-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone
CID 73173216
3-amino-6-chloro-5-[(3S)-4-[1-(5,6-dichloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbohydrazide
CID 58767331
(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[4-[3-methyl-3-(sulfamoylamino)but-1-ynyl]benzoyl]piperidin-4-yl]piperazine
CID 59772545
(4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone
CID 58768037
methyl (2S)-2-(4-bromophenyl)-2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]acetate
CID 59772583
[4-[(2S)-4-[5-(1H-benzimidazol-2-yl)-3-methylpyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone
CID 58768028

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[4-[(2S)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-bromophenyl)-[4-[(2S)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone (CID 59427695) is (4-bromophenyl)-[4-[(2S)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[4-[(2S)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[4-[(2S)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone is CC[C@H]1CN(c2ncc(CO)cc2Cl)CCN1C1CCN(C(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of (4-bromophenyl)-[4-[(2S)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is LDOPYFOULQMGDU-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30BrClN4O2/c1-2-20-15-29(23-22(26)13-17(16-31)14-27-23)11-12-30(20)21-7-9-28(10-8-21)24(32)18-3-5-19(25)6-4-18/h3-6,13-14,20-21,31H,2,7-12,15-16H2,1H3/t20-/m0/s1.
What are the key properties of (4-bromophenyl)-[4-[(2S)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone?
(4-bromophenyl)-[4-[(2S)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 521.89 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[4-[(2S)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 59427695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).