methyl (2S)-2-[[4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-phenylacetate

C30H23ClF3N5O3 — CID 162385658

IUPACmethyl (2S)-2-[[4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)c1cnc(C(F)(F)F)nc1N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccccc1
InChIInChI=1S/C30H23ClF3N5O3/c1-42-28(41)25(19-10-6-3-7-11-19)36-27(40)22-16-35-29(30(32,33)34)37-26(22)39-17-23(18-8-4-2-5-9-18)24(38-39)20-12-14-21(31)15-13-20/h2-16,23,25H,17H2,1H3,(H,36,40)/t23-,25-/m0/s1
InChIKeyXWLQEPHONQZERP-ZCYQVOJMSA-N
MW593.99 g/mol
LogP5.80
Rot. Bonds7

About methyl (2S)-2-[[4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-phenylacetate

methyl (2S)-2-[[4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-phenylacetate (PubChem CID 162385658) has the molecular formula C30H23ClF3N5O3 and a molecular weight of 593.99 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-phenylacetate
PubChem CID162385658
Molecular FormulaC30H23ClF3N5O3
Molecular Weight593.99 g/mol
Exact Mass593.14
IUPAC Namemethyl (2S)-2-[[4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)c1cnc(C(F)(F)F)nc1N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccccc1
InChIInChI=1S/C30H23ClF3N5O3/c1-42-28(41)25(19-10-6-3-7-11-19)36-27(40)22-16-35-29(30(32,33)34)37-26(22)39-17-23(18-8-4-2-5-9-18)24(38-39)20-12-14-21(31)15-13-20/h2-16,23,25H,17H2,1H3,(H,36,40)/t23-,25-/m0/s1
InChIKeyXWLQEPHONQZERP-ZCYQVOJMSA-N
XLogP5.80
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.99
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S)-2-[[4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(cyclobutylamino)pyrimidine-5-carbonyl]amino]-2-phenylacetate
CID 162533012
4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 162533007
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 162385610
[(1S)-2-methoxy-2-oxo-1-phenylethyl] 2-chloro-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate
CID 162533006
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide
CID 162385568
N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide
CID 162533005
methyl 4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(3,3-difluoroazetidin-1-yl)pyrimidine-5-carboxylate
CID 162385575
ethyl 4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 162385533
ethyl 2-(2-carbamoylpyrrolidin-1-yl)-4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate
CID 162532993
2-[1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-5-oxo-1,2,4-triazol-4-yl]acetamide
CID 156847600
methyl (2R)-2-[[2-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamoyl]benzoyl]amino]-2-phenylacetate
CID 26791246
2-[1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-5-oxo-1,2,4-triazol-4-yl]acetic acid
CID 156847522

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[[4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-phenylacetate (CID 162385658) is methyl (2S)-2-[[4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[[4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[[4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-phenylacetate is COC(=O)[C@@H](NC(=O)c1cnc(C(F)(F)F)nc1N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-phenylacetate?
The InChIKey is XWLQEPHONQZERP-ZCYQVOJMSA-N. The full InChI is InChI=1S/C30H23ClF3N5O3/c1-42-28(41)25(19-10-6-3-7-11-19)36-27(40)22-16-35-29(30(32,33)34)37-26(22)39-17-23(18-8-4-2-5-9-18)24(38-39)20-12-14-21(31)15-13-20/h2-16,23,25H,17H2,1H3,(H,36,40)/t23-,25-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-phenylacetate?
methyl (2S)-2-[[4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-phenylacetate has a molecular weight of 593.99 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-phenylacetate is sourced from PubChem (CID 162385658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).