N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide

C30H29F3N4O2 — CID 4216904

IUPACN-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
SMILESCc1ccccc1-n1nc(C)c(-c2ccccc2)c1NC(=O)CN(C(=O)c1ccc(C(F)(F)F)cc1)C(C)C
InChIInChI=1S/C30H29F3N4O2/c1-19(2)36(29(39)23-14-16-24(17-15-23)30(31,32)33)18-26(38)34-28-27(22-11-6-5-7-12-22)21(4)35-37(28)25-13-9-8-10-20(25)3/h5-17,19H,18H2,1-4H3,(H,34,38)
InChIKeyZOEQAXJTAPYLPK-UHFFFAOYSA-N
MW534.58 g/mol
LogP6.66
Rot. Bonds7

About N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide

N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 4216904) has the molecular formula C30H29F3N4O2 and a molecular weight of 534.58 g/mol. Its IUPAC name is N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
PubChem CID4216904
Molecular FormulaC30H29F3N4O2
Molecular Weight534.58 g/mol
Exact Mass534.22
IUPAC NameN-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
SMILESCc1ccccc1-n1nc(C)c(-c2ccccc2)c1NC(=O)CN(C(=O)c1ccc(C(F)(F)F)cc1)C(C)C
InChIInChI=1S/C30H29F3N4O2/c1-19(2)36(29(39)23-14-16-24(17-15-23)30(31,32)33)18-26(38)34-28-27(22-11-6-5-7-12-22)21(4)35-37(28)25-13-9-8-10-20(25)3/h5-17,19H,18H2,1-4H3,(H,34,38)
InChIKeyZOEQAXJTAPYLPK-UHFFFAOYSA-N
XLogP6.66
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 4656985
2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 4043901
N,4-diethyl-N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 4690976
N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide
CID 42736722
2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 3281222
4-tert-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3925295
2-methoxy-N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 42736732
2-[(3-chlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 4988471
2-[ethyl-[(2-ethylphenyl)carbamoyl]amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 5141767
2-[benzylcarbamoyl(propan-2-yl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 1056538
2-[(4-chlorophenyl)carbamoyl-ethylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 4994459
N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylhexanamide
CID 42736766

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide (CID 4216904) is N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide is Cc1ccccc1-n1nc(C)c(-c2ccccc2)c1NC(=O)CN(C(=O)c1ccc(C(F)(F)F)cc1)C(C)C.
What is the InChIKey of N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is ZOEQAXJTAPYLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O2/c1-19(2)36(29(39)23-14-16-24(17-15-23)30(31,32)33)18-26(38)34-28-27(22-11-6-5-7-12-22)21(4)35-37(28)25-13-9-8-10-20(25)3/h5-17,19H,18H2,1-4H3,(H,34,38).
What are the key properties of N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide?
N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 534.58 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 4216904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).