2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-5-nitrobenzamide

C19H17Cl2F3N4O3 — CID 23152003

IUPAC2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-5-nitrobenzamide
SMILESO=C(NC1CCC(Nc2ncc(C(F)(F)F)cc2Cl)CC1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H17Cl2F3N4O3/c20-15-6-5-13(28(30)31)8-14(15)18(29)27-12-3-1-11(2-4-12)26-17-16(21)7-10(9-25-17)19(22,23)24/h5-9,11-12H,1-4H2,(H,25,26)(H,27,29)
InChIKeyJRDZAXCFEMVAOM-UHFFFAOYSA-N
MW477.27 g/mol
LogP5.47
Rot. Bonds5

About 2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-5-nitrobenzamide

2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-5-nitrobenzamide (PubChem CID 23152003) has the molecular formula C19H17Cl2F3N4O3 and a molecular weight of 477.27 g/mol. Its IUPAC name is 2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-5-nitrobenzamide
PubChem CID23152003
Molecular FormulaC19H17Cl2F3N4O3
Molecular Weight477.27 g/mol
Exact Mass476.06
IUPAC Name2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-5-nitrobenzamide
SMILESO=C(NC1CCC(Nc2ncc(C(F)(F)F)cc2Cl)CC1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H17Cl2F3N4O3/c20-15-6-5-13(28(30)31)8-14(15)18(29)27-12-3-1-11(2-4-12)26-17-16(21)7-10(9-25-17)19(22,23)24/h5-9,11-12H,1-4H2,(H,25,26)(H,27,29)
InChIKeyJRDZAXCFEMVAOM-UHFFFAOYSA-N
XLogP5.47
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.27
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-chloro-N-[4-(methylamino)cyclohexyl]-5-nitrobenzamide
CID 79117755
2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]-5-nitrobenzamide
CID 23151988
3-chloro-N-(1-oxothian-4-yl)-5-(trifluoromethyl)pyridin-2-amine
CID 115886614
2-chloro-N-(3-methylcyclohexyl)-5-nitrobenzamide
CID 43244113
2-chloro-N-cycloheptyl-4-nitrobenzamide
CID 732198
5-nitro-2-pyrrolidin-1-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide
CID 55962716
2-chloro-N-(1-ethylpiperidin-4-yl)-5-nitrobenzamide
CID 61053666
2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-nitrophenyl]-5-nitrobenzamide
CID 58737129
2-chloro-N-(4-methylcyclohexyl)-4-nitrobenzamide
CID 4611426
2-chloro-5-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 55175918
2-chloro-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide
CID 176884634
methyl 2-[(2-chloro-5-nitrobenzoyl)amino]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
CID 58737181

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-5-nitrobenzamide (CID 23152003) is 2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-5-nitrobenzamide is O=C(NC1CCC(Nc2ncc(C(F)(F)F)cc2Cl)CC1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-5-nitrobenzamide?
The InChIKey is JRDZAXCFEMVAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F3N4O3/c20-15-6-5-13(28(30)31)8-14(15)18(29)27-12-3-1-11(2-4-12)26-17-16(21)7-10(9-25-17)19(22,23)24/h5-9,11-12H,1-4H2,(H,25,26)(H,27,29).
What are the key properties of 2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-5-nitrobenzamide?
2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-5-nitrobenzamide has a molecular weight of 477.27 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-5-nitrobenzamide is sourced from PubChem (CID 23152003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).