1-chloro-2-nitro-4-(trifluoromethyl)benzene;1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine;2-(piperidin-1-ylmethyl)pyridine

C35H36ClF6N7O4 — CID 158397120

IUPAC1-chloro-2-nitro-4-(trifluoromethyl)benzene;1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine;2-(piperidin-1-ylmethyl)pyridine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl.O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(Cc2ccccn2)CC1.c1ccc(CN2CCCCC2)nc1
InChIInChI=1S/C17H17F3N4O2.C11H16N2.C7H3ClF3NO2/c18-17(19,20)13-4-5-15(16(11-13)24(25)26)23-9-7-22(8-10-23)12-14-3-1-2-6-21-14;1-4-8-13(9-5-1)10-11-6-2-3-7-12-11;8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-6,11H,7-10,12H2;2-3,6-7H,1,4-5,8-10H2;1-3H
InChIKeyGXQKGZHEXZTSPS-UHFFFAOYSA-N
MW768.16 g/mol
LogP8.67
Rot. Bonds7

About 1-chloro-2-nitro-4-(trifluoromethyl)benzene;1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine;2-(piperidin-1-ylmethyl)pyridine

1-chloro-2-nitro-4-(trifluoromethyl)benzene;1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine;2-(piperidin-1-ylmethyl)pyridine (PubChem CID 158397120) has the molecular formula C35H36ClF6N7O4 and a molecular weight of 768.16 g/mol. Its IUPAC name is 1-chloro-2-nitro-4-(trifluoromethyl)benzene;1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine;2-(piperidin-1-ylmethyl)pyridine.

Molecular Properties

Compound Name1-chloro-2-nitro-4-(trifluoromethyl)benzene;1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine;2-(piperidin-1-ylmethyl)pyridine
PubChem CID158397120
Molecular FormulaC35H36ClF6N7O4
Molecular Weight768.16 g/mol
Exact Mass767.24
IUPAC Name1-chloro-2-nitro-4-(trifluoromethyl)benzene;1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine;2-(piperidin-1-ylmethyl)pyridine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl.O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(Cc2ccccn2)CC1.c1ccc(CN2CCCCC2)nc1
InChIInChI=1S/C17H17F3N4O2.C11H16N2.C7H3ClF3NO2/c18-17(19,20)13-4-5-15(16(11-13)24(25)26)23-9-7-22(8-10-23)12-14-3-1-2-6-21-14;1-4-8-13(9-5-1)10-11-6-2-3-7-12-11;8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-6,11H,7-10,12H2;2-3,6-7H,1,4-5,8-10H2;1-3H
InChIKeyGXQKGZHEXZTSPS-UHFFFAOYSA-N
XLogP8.67
TPSA121.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.16
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(6-Chloropyridin-3-yl)methyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine
CID 45278105
1-[(6-Chloro-1-oxidopyridin-1-ium-3-yl)methyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 87616156
2-[1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidin-2-yl]pyridine
CID 88920152
2-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-pyridin-2-ylpyridine
CID 154020501
2-(4-Chloro-2-pyridinyl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanethione
CID 157927882
1-[2-Nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline
CID 158464775
3-Chloro-2-methylpyridine;3-chloro-4-methylpyridine;5-chloro-2-methylpyridine;2,5-dimethylpyridine;2-methyl-3-nitropyridine;2-methyl-5-nitropyridine;4-methyl-3-nitropyridine;2-methylpyridine;4-methylpyridine;2-methyl-3-(trifluoromethyl)pyridine;4-methyl-3-(trifluoromethyl)pyridine
CID 159955373
1-(6-Chloro-1-oxidopyridin-1-ium-3-yl)-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 174573875
7-Chloro-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline
CID 2964872
1-[(6-Chloro-3-pyridinyl)methyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 33605981
1-[(5-Chloro-2-pyridinyl)methyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine
CID 133465678
1-[(5-Chloro-2-pyridinyl)methyl]-4-(4-methyl-2-nitrophenyl)piperazine
CID 133465545

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-nitro-4-(trifluoromethyl)benzene;1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine;2-(piperidin-1-ylmethyl)pyridine?
The IUPAC name of 1-chloro-2-nitro-4-(trifluoromethyl)benzene;1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine;2-(piperidin-1-ylmethyl)pyridine (CID 158397120) is 1-chloro-2-nitro-4-(trifluoromethyl)benzene;1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine;2-(piperidin-1-ylmethyl)pyridine.
What is the SMILES notation for 1-chloro-2-nitro-4-(trifluoromethyl)benzene;1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine;2-(piperidin-1-ylmethyl)pyridine?
The canonical SMILES for 1-chloro-2-nitro-4-(trifluoromethyl)benzene;1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine;2-(piperidin-1-ylmethyl)pyridine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl.O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(Cc2ccccn2)CC1.c1ccc(CN2CCCCC2)nc1.
What is the InChIKey of 1-chloro-2-nitro-4-(trifluoromethyl)benzene;1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine;2-(piperidin-1-ylmethyl)pyridine?
The InChIKey is GXQKGZHEXZTSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2.C11H16N2.C7H3ClF3NO2/c18-17(19,20)13-4-5-15(16(11-13)24(25)26)23-9-7-22(8-10-23)12-14-3-1-2-6-21-14;1-4-8-13(9-5-1)10-11-6-2-3-7-12-11;8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-6,11H,7-10,12H2;2-3,6-7H,1,4-5,8-10H2;1-3H.
What are the key properties of 1-chloro-2-nitro-4-(trifluoromethyl)benzene;1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine;2-(piperidin-1-ylmethyl)pyridine?
1-chloro-2-nitro-4-(trifluoromethyl)benzene;1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine;2-(piperidin-1-ylmethyl)pyridine has a molecular weight of 768.16 g/mol, XLogP of 8.67, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-nitro-4-(trifluoromethyl)benzene;1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine;2-(piperidin-1-ylmethyl)pyridine is sourced from PubChem (CID 158397120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).