4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide

C27H34ClN7O — CID 59772627

IUPAC4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide
SMILESCC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN(Cc2ccc(C(N)=O)cc2)CC1
InChIInChI=1S/C27H34ClN7O/c1-2-22-18-34(27-24(28)15-21(16-32-27)26-30-9-10-31-26)13-14-35(22)23-7-11-33(12-8-23)17-19-3-5-20(6-4-19)25(29)36/h3-6,9-10,15-16,22-23H,2,7-8,11-14,17-18H2,1H3,(H2,29,36)(H,30,31)/t22-/m0/s1
InChIKeyYNRYQEKRTBTNKX-QFIPXVFZSA-N
MW508.07 g/mol
LogP3.79
Rot. Bonds7

About 4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide

4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide (PubChem CID 59772627) has the molecular formula C27H34ClN7O and a molecular weight of 508.07 g/mol. Its IUPAC name is 4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide
PubChem CID59772627
Molecular FormulaC27H34ClN7O
Molecular Weight508.07 g/mol
Exact Mass507.25
IUPAC Name4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide
SMILESCC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN(Cc2ccc(C(N)=O)cc2)CC1
InChIInChI=1S/C27H34ClN7O/c1-2-22-18-34(27-24(28)15-21(16-32-27)26-30-9-10-31-26)13-14-35(22)23-7-11-33(12-8-23)17-19-3-5-20(6-4-19)25(29)36/h3-6,9-10,15-16,22-23H,2,7-8,11-14,17-18H2,1H3,(H2,29,36)(H,30,31)/t22-/m0/s1
InChIKeyYNRYQEKRTBTNKX-QFIPXVFZSA-N
XLogP3.79
TPSA94.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.07
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-1H-indole
CID 59772537
[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
tert-butyl N-[2-[4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]phenyl]propan-2-ylsulfamoyl]carbamate
CID 70850357
[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
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
(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
2-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-(1H-imidazol-2-yl)-3-methylpyrazine
CID 11997338
5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;molecular hydrogen
CID 161221227
N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide
CID 11853954
3-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 135407951
N-[3-[5-chloro-2-[1-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]ethyl]phenyl]-2-pyridinyl]formamide
CID 143279091
3-[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 143279080

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide?
The IUPAC name of 4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide (CID 59772627) is 4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for 4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide?
The canonical SMILES for 4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide is CC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN(Cc2ccc(C(N)=O)cc2)CC1.
What is the InChIKey of 4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide?
The InChIKey is YNRYQEKRTBTNKX-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H34ClN7O/c1-2-22-18-34(27-24(28)15-21(16-32-27)26-30-9-10-31-26)13-14-35(22)23-7-11-33(12-8-23)17-19-3-5-20(6-4-19)25(29)36/h3-6,9-10,15-16,22-23H,2,7-8,11-14,17-18H2,1H3,(H2,29,36)(H,30,31)/t22-/m0/s1.
What are the key properties of 4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide?
4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide has a molecular weight of 508.07 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 59772627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).