N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide

C32H32FN3O6 — CID 3467410

IUPACN-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide
SMILESCc1ccc(C(=O)N(CCC(C)C)CC(=O)N(Cc2ccc(F)cc2)Cc2coc3ccccc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C32H32FN3O6/c1-21(2)14-15-34(32(39)24-11-8-22(3)28(16-24)36(40)41)19-30(37)35(17-23-9-12-26(33)13-10-23)18-25-20-42-29-7-5-4-6-27(29)31(25)38/h4-13,16,20-21H,14-15,17-19H2,1-3H3
InChIKeySBSFEWQIJQNIKA-UHFFFAOYSA-N
MW573.62 g/mol
LogP5.87
Rot. Bonds11

About N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide

N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide (PubChem CID 3467410) has the molecular formula C32H32FN3O6 and a molecular weight of 573.62 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide
PubChem CID3467410
Molecular FormulaC32H32FN3O6
Molecular Weight573.62 g/mol
Exact Mass573.23
IUPAC NameN-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide
SMILESCc1ccc(C(=O)N(CCC(C)C)CC(=O)N(Cc2ccc(F)cc2)Cc2coc3ccccc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C32H32FN3O6/c1-21(2)14-15-34(32(39)24-11-8-22(3)28(16-24)36(40)41)19-30(37)35(17-23-9-12-26(33)13-10-23)18-25-20-42-29-7-5-4-6-27(29)31(25)38/h4-13,16,20-21H,14-15,17-19H2,1-3H3
InChIKeySBSFEWQIJQNIKA-UHFFFAOYSA-N
XLogP5.87
TPSA113.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.62
LogP ≤ 55.87
H-Bond Donors ≤ 50
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-(2-Methoxyphenyl)-1-piperidinyl](3-nitrophenyl)methanone
CID 2728024
N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-3-nitrobenzamide
CID 19689806
(4-Fluorophenyl)-[1-(5-nitro-2-propan-2-yloxybenzoyl)piperidin-4-yl]methanone
CID 141375504
5,5-Bis(4-fluorophenyl)-2-methyl-3-[[1-[(6-nitro-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one
CID 142917725
(2-Methoxyphenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 1131738
N,N-bis[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)-2-oxoacetamide
CID 176422095
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 3268982
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide
CID 3295806
N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 3365456
2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
CID 3387124
N,4-dibutyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide
CID 3408950
N-butan-2-yl-4-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide
CID 3423591

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide (CID 3467410) is N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide is Cc1ccc(C(=O)N(CCC(C)C)CC(=O)N(Cc2ccc(F)cc2)Cc2coc3ccccc3c2=O)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide?
The InChIKey is SBSFEWQIJQNIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O6/c1-21(2)14-15-34(32(39)24-11-8-22(3)28(16-24)36(40)41)19-30(37)35(17-23-9-12-26(33)13-10-23)18-25-20-42-29-7-5-4-6-27(29)31(25)38/h4-13,16,20-21H,14-15,17-19H2,1-3H3.
What are the key properties of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide?
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide has a molecular weight of 573.62 g/mol, XLogP of 5.87, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide is sourced from PubChem (CID 3467410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).