N-[3-[[4,5-bis(trifluoromethyl)-2-pyridinyl]amino]propyl]-2-chloro-5-nitrobenzamide

C17H13ClF6N4O3 — CID 23152020

IUPACN-[3-[[4,5-bis(trifluoromethyl)-2-pyridinyl]amino]propyl]-2-chloro-5-nitrobenzamide
SMILESO=C(NCCCNc1cc(C(F)(F)F)c(C(F)(F)F)cn1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H13ClF6N4O3/c18-13-3-2-9(28(30)31)6-10(13)15(29)26-5-1-4-25-14-7-11(16(19,20)21)12(8-27-14)17(22,23)24/h2-3,6-8H,1,4-5H2,(H,25,27)(H,26,29)
InChIKeyMANACSRQBRWRND-UHFFFAOYSA-N
MW470.76 g/mol
LogP4.91
Rot. Bonds7

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

N-[3-[[4,5-bis(trifluoromethyl)-2-pyridinyl]amino]propyl]-2-chloro-5-nitrobenzamide (PubChem CID 23152020) has the molecular formula C17H13ClF6N4O3 and a molecular weight of 470.76 g/mol. Its IUPAC name is N-[3-[[4,5-bis(trifluoromethyl)-2-pyridinyl]amino]propyl]-2-chloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[[4,5-bis(trifluoromethyl)-2-pyridinyl]amino]propyl]-2-chloro-5-nitrobenzamide
PubChem CID23152020
Molecular FormulaC17H13ClF6N4O3
Molecular Weight470.76 g/mol
Exact Mass470.06
IUPAC NameN-[3-[[4,5-bis(trifluoromethyl)-2-pyridinyl]amino]propyl]-2-chloro-5-nitrobenzamide
SMILESO=C(NCCCNc1cc(C(F)(F)F)c(C(F)(F)F)cn1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H13ClF6N4O3/c18-13-3-2-9(28(30)31)6-10(13)15(29)26-5-1-4-25-14-7-11(16(19,20)21)12(8-27-14)17(22,23)24/h2-3,6-8H,1,4-5H2,(H,25,27)(H,26,29)
InChIKeyMANACSRQBRWRND-UHFFFAOYSA-N
XLogP4.91
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.76
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]-5-nitrobenzamide
CID 23151988
2-chloro-5-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 55175918
2-chloro-5-nitro-N-[3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide
CID 23152118
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149
2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide
CID 60789022
tert-butyl N-[3-[4-[(2-chloro-5-nitrobenzoyl)amino]anilino]propyl]carbamate
CID 139962956
2-chloro-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-nitrobenzamide
CID 90541476
3-[(2-chloro-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 115427112
2-chloro-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide
CID 35613298
4-[(2-chloro-5-nitrobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66001336

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4,5-bis(trifluoromethyl)-2-pyridinyl]amino]propyl]-2-chloro-5-nitrobenzamide?
The IUPAC name of N-[3-[[4,5-bis(trifluoromethyl)-2-pyridinyl]amino]propyl]-2-chloro-5-nitrobenzamide (CID 23152020) is N-[3-[[4,5-bis(trifluoromethyl)-2-pyridinyl]amino]propyl]-2-chloro-5-nitrobenzamide.
What is the SMILES notation for N-[3-[[4,5-bis(trifluoromethyl)-2-pyridinyl]amino]propyl]-2-chloro-5-nitrobenzamide?
The canonical SMILES for N-[3-[[4,5-bis(trifluoromethyl)-2-pyridinyl]amino]propyl]-2-chloro-5-nitrobenzamide is O=C(NCCCNc1cc(C(F)(F)F)c(C(F)(F)F)cn1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-[3-[[4,5-bis(trifluoromethyl)-2-pyridinyl]amino]propyl]-2-chloro-5-nitrobenzamide?
The InChIKey is MANACSRQBRWRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF6N4O3/c18-13-3-2-9(28(30)31)6-10(13)15(29)26-5-1-4-25-14-7-11(16(19,20)21)12(8-27-14)17(22,23)24/h2-3,6-8H,1,4-5H2,(H,25,27)(H,26,29).
What are the key properties of N-[3-[[4,5-bis(trifluoromethyl)-2-pyridinyl]amino]propyl]-2-chloro-5-nitrobenzamide?
N-[3-[[4,5-bis(trifluoromethyl)-2-pyridinyl]amino]propyl]-2-chloro-5-nitrobenzamide has a molecular weight of 470.76 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4,5-bis(trifluoromethyl)-2-pyridinyl]amino]propyl]-2-chloro-5-nitrobenzamide is sourced from PubChem (CID 23152020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).