N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitro-4-propan-2-yloxybenzamide

C23H27F3N4O4 — CID 146616029

IUPACN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitro-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H27F3N4O4/c1-15(2)34-21-7-5-16(12-20(21)30(32)33)22(31)27-18-6-4-17(19(13-18)23(24,25)26)14-29-10-8-28(3)9-11-29/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,27,31)
InChIKeyILYQVORHRFFFHZ-UHFFFAOYSA-N
MW480.49 g/mol
LogP4.40
Rot. Bonds7

About N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitro-4-propan-2-yloxybenzamide

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitro-4-propan-2-yloxybenzamide (PubChem CID 146616029) has the molecular formula C23H27F3N4O4 and a molecular weight of 480.49 g/mol. Its IUPAC name is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitro-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitro-4-propan-2-yloxybenzamide
PubChem CID146616029
Molecular FormulaC23H27F3N4O4
Molecular Weight480.49 g/mol
Exact Mass480.20
IUPAC NameN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitro-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H27F3N4O4/c1-15(2)34-21-7-5-16(12-20(21)30(32)33)22(31)27-18-6-4-17(19(13-18)23(24,25)26)14-29-10-8-28(3)9-11-29/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,27,31)
InChIKeyILYQVORHRFFFHZ-UHFFFAOYSA-N
XLogP4.40
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-methoxy-3-nitro-N-phenylbenzamide
CID 7331
N-[4-(benzyloxy)phenyl]-3-nitro-4-methoxybenzamide
CID 1219371
N-[4-(aminocarbonyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 874576
4-methoxy-3-nitro-N-phenethylbenzamide
CID 823655
4-ethoxy-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]-3-nitrobenzamide
CID 1104024
N-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 1250240
3-(2-bromopropanoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yloxybenzamide
CID 146615270
4-(2-chloroethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 146615279
4-(3-chloropropoxy)-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 146615282
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(propanoylamino)-4-propan-2-yloxybenzamide
CID 146615287
4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 146615420
4-(5-chloropentoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 146615426

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitro-4-propan-2-yloxybenzamide?
The IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitro-4-propan-2-yloxybenzamide (CID 146616029) is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitro-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitro-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitro-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitro-4-propan-2-yloxybenzamide?
The InChIKey is ILYQVORHRFFFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O4/c1-15(2)34-21-7-5-16(12-20(21)30(32)33)22(31)27-18-6-4-17(19(13-18)23(24,25)26)14-29-10-8-28(3)9-11-29/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,27,31).
What are the key properties of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitro-4-propan-2-yloxybenzamide?
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitro-4-propan-2-yloxybenzamide has a molecular weight of 480.49 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-nitro-4-propan-2-yloxybenzamide is sourced from PubChem (CID 146616029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).