N-butan-2-yl-N-[2-[2-(4-methylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide

C28H29F6N3O3 — CID 3943814

IUPACN-butan-2-yl-N-[2-[2-(4-methylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCCC(C)N(CC(=O)c1c(C(C)C)[nH]n(-c2ccc(C)cc2)c1=O)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H29F6N3O3/c1-6-17(5)36(25(39)18-11-19(27(29,30)31)13-20(12-18)28(32,33)34)14-22(38)23-24(15(2)3)35-37(26(23)40)21-9-7-16(4)8-10-21/h7-13,15,17,35H,6,14H2,1-5H3
InChIKeySBEKJDYKGPDWPV-UHFFFAOYSA-N
MW569.55 g/mol
LogP6.76
Rot. Bonds8

About N-butan-2-yl-N-[2-[2-(4-methylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide

N-butan-2-yl-N-[2-[2-(4-methylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 3943814) has the molecular formula C28H29F6N3O3 and a molecular weight of 569.55 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[2-(4-methylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-butan-2-yl-N-[2-[2-(4-methylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID3943814
Molecular FormulaC28H29F6N3O3
Molecular Weight569.55 g/mol
Exact Mass569.21
IUPAC NameN-butan-2-yl-N-[2-[2-(4-methylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCCC(C)N(CC(=O)c1c(C(C)C)[nH]n(-c2ccc(C)cc2)c1=O)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H29F6N3O3/c1-6-17(5)36(25(39)18-11-19(27(29,30)31)13-20(12-18)28(32,33)34)14-22(38)23-24(15(2)3)35-37(26(23)40)21-9-7-16(4)8-10-21/h7-13,15,17,35H,6,14H2,1-5H3
InChIKeySBEKJDYKGPDWPV-UHFFFAOYSA-N
XLogP6.76
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.55
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,4-dibutyl-N-[2-[2-(4-methylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]benzamide
CID 3946471
N-[2-[2-(4-methylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-4-pentyl-N-propylbenzamide
CID 3931178
4-(hydroxymethyl)-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 117124060
N-butyl-N-[2-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-4-nitrobenzamide
CID 4039210
4-amino-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 103995461
4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 170785977
N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
CID 4550323
2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid
CID 117124267
2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]acetic acid
CID 60828869
N-[(4-fluorophenyl)methyl]-N-[(2S)-4-oxobutan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 139705820
methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-propan-2-ylamino]acetate
CID 78878012
N-butan-2-yl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 42768797

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[2-[2-(4-methylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-butan-2-yl-N-[2-[2-(4-methylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide (CID 3943814) is N-butan-2-yl-N-[2-[2-(4-methylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-butan-2-yl-N-[2-[2-(4-methylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-butan-2-yl-N-[2-[2-(4-methylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide is CCC(C)N(CC(=O)c1c(C(C)C)[nH]n(-c2ccc(C)cc2)c1=O)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-butan-2-yl-N-[2-[2-(4-methylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is SBEKJDYKGPDWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F6N3O3/c1-6-17(5)36(25(39)18-11-19(27(29,30)31)13-20(12-18)28(32,33)34)14-22(38)23-24(15(2)3)35-37(26(23)40)21-9-7-16(4)8-10-21/h7-13,15,17,35H,6,14H2,1-5H3.
What are the key properties of N-butan-2-yl-N-[2-[2-(4-methylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide?
N-butan-2-yl-N-[2-[2-(4-methylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 569.55 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[2-[2-(4-methylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 3943814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).