ethyl 6-methyl-2-oxo-4-phenyl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-3,4-dihydropyridine-5-carboxylate

C34H34F3N3O4 — CID 4272843

IUPACethyl 6-methyl-2-oxo-4-phenyl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2)C(=O)CC1c1ccccc1
InChIInChI=1S/C34H34F3N3O4/c1-3-44-33(43)31-23(2)40(30(41)21-29(31)25-8-5-4-6-9-25)22-24-12-14-26(15-13-24)32(42)39-18-16-38(17-19-39)28-11-7-10-27(20-28)34(35,36)37/h4-15,20,29H,3,16-19,21-22H2,1-2H3
InChIKeyLADQLWOJIYBBNQ-UHFFFAOYSA-N
MW605.66 g/mol
LogP6.02
Rot. Bonds7

About ethyl 6-methyl-2-oxo-4-phenyl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-3,4-dihydropyridine-5-carboxylate

ethyl 6-methyl-2-oxo-4-phenyl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 4272843) has the molecular formula C34H34F3N3O4 and a molecular weight of 605.66 g/mol. Its IUPAC name is ethyl 6-methyl-2-oxo-4-phenyl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-oxo-4-phenyl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
PubChem CID4272843
Molecular FormulaC34H34F3N3O4
Molecular Weight605.66 g/mol
Exact Mass605.25
IUPAC Nameethyl 6-methyl-2-oxo-4-phenyl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2)C(=O)CC1c1ccccc1
InChIInChI=1S/C34H34F3N3O4/c1-3-44-33(43)31-23(2)40(30(41)21-29(31)25-8-5-4-6-9-25)22-24-12-14-26(15-13-24)32(42)39-18-16-38(17-19-39)28-11-7-10-27(20-28)34(35,36)37/h4-15,20,29H,3,16-19,21-22H2,1-2H3
InChIKeyLADQLWOJIYBBNQ-UHFFFAOYSA-N
XLogP6.02
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.66
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 4538971
ethyl 1-[[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 3271380
ethyl 6-methyl-2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate
CID 3981820
ethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 5025485
ethyl 1-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 5013341
ethyl 1-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 4618074
ethyl 6-methyl-1-[[3-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 42761190
ethyl 6-methyl-2-oxo-1-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42662669
4-[[4-(4-chlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridin-1-yl]methyl]benzoic acid
CID 42759741
ethyl 4-(4-fluorophenyl)-1-[[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 5206136
ethyl (4R)-6-methyl-2-oxo-1-[[4-[[(1R)-1-phenylethyl]carbamoyl]phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 98426825
ethyl 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 3507079

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-oxo-4-phenyl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-2-oxo-4-phenyl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-3,4-dihydropyridine-5-carboxylate (CID 4272843) is ethyl 6-methyl-2-oxo-4-phenyl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-oxo-4-phenyl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-oxo-4-phenyl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2)C(=O)CC1c1ccccc1.
What is the InChIKey of ethyl 6-methyl-2-oxo-4-phenyl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-3,4-dihydropyridine-5-carboxylate?
The InChIKey is LADQLWOJIYBBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N3O4/c1-3-44-33(43)31-23(2)40(30(41)21-29(31)25-8-5-4-6-9-25)22-24-12-14-26(15-13-24)32(42)39-18-16-38(17-19-39)28-11-7-10-27(20-28)34(35,36)37/h4-15,20,29H,3,16-19,21-22H2,1-2H3.
What are the key properties of ethyl 6-methyl-2-oxo-4-phenyl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-3,4-dihydropyridine-5-carboxylate?
ethyl 6-methyl-2-oxo-4-phenyl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 605.66 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-oxo-4-phenyl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 4272843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).