dipropan-2-yl (4S)-2-methyl-6-phenacyl-4-[2-(2,2,2-trifluoroethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate

C30H32F3NO5 — CID 57068783

IUPACdipropan-2-yl (4S)-2-methyl-6-phenacyl-4-[2-(2,2,2-trifluoroethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=NC(CC(=O)c2ccccc2)=C(C(=O)OC(C)C)[C@H](c2ccccc2CC(F)(F)F)C1C(=O)OC(C)C
InChIInChI=1S/C30H32F3NO5/c1-17(2)38-28(36)25-19(5)34-23(15-24(35)20-11-7-6-8-12-20)27(29(37)39-18(3)4)26(25)22-14-10-9-13-21(22)16-30(31,32)33/h6-14,17-18,25-26H,15-16H2,1-5H3/t25?,26-/m1/s1
InChIKeyLBTNPMFWNDNBGV-FXDYGKIASA-N
MW543.58 g/mol
LogP6.40
Rot. Bonds9

About dipropan-2-yl (4S)-2-methyl-6-phenacyl-4-[2-(2,2,2-trifluoroethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate

dipropan-2-yl (4S)-2-methyl-6-phenacyl-4-[2-(2,2,2-trifluoroethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 57068783) has the molecular formula C30H32F3NO5 and a molecular weight of 543.58 g/mol. Its IUPAC name is dipropan-2-yl (4S)-2-methyl-6-phenacyl-4-[2-(2,2,2-trifluoroethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (4S)-2-methyl-6-phenacyl-4-[2-(2,2,2-trifluoroethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID57068783
Molecular FormulaC30H32F3NO5
Molecular Weight543.58 g/mol
Exact Mass543.22
IUPAC Namedipropan-2-yl (4S)-2-methyl-6-phenacyl-4-[2-(2,2,2-trifluoroethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=NC(CC(=O)c2ccccc2)=C(C(=O)OC(C)C)[C@H](c2ccccc2CC(F)(F)F)C1C(=O)OC(C)C
InChIInChI=1S/C30H32F3NO5/c1-17(2)38-28(36)25-19(5)34-23(15-24(35)20-11-7-6-8-12-20)27(29(37)39-18(3)4)26(25)22-14-10-9-13-21(22)16-30(31,32)33/h6-14,17-18,25-26H,15-16H2,1-5H3/t25?,26-/m1/s1
InChIKeyLBTNPMFWNDNBGV-FXDYGKIASA-N
XLogP6.40
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.58
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 4-(2-ethylphenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
CID 91032106
propan-2-yl 5-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 54401769
3-O-methyl 5-O-propan-2-yl (4R)-2,6-dimethyl-4-pyridin-3-yl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7809389
propan-2-yl (4S,7R)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968530
propan-2-yl 3-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
CID 91162588
5-O-(2-hydroxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54463744
ditert-butyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 74693773
propan-2-yl (4R)-2,7,7-trimethyl-4-naphthalen-1-yl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6968622
diethyl 6-[(dimethylamino)methyl]-4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54425273
diethyl 4-[2-(2-bromo-3-ethoxy-3-oxoprop-1-enyl)phenyl]-6-[(dimethylamino)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54122194
dipropan-2-yl (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 1101086
propan-2-yl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3854390

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (4S)-2-methyl-6-phenacyl-4-[2-(2,2,2-trifluoroethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dipropan-2-yl (4S)-2-methyl-6-phenacyl-4-[2-(2,2,2-trifluoroethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 57068783) is dipropan-2-yl (4S)-2-methyl-6-phenacyl-4-[2-(2,2,2-trifluoroethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dipropan-2-yl (4S)-2-methyl-6-phenacyl-4-[2-(2,2,2-trifluoroethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dipropan-2-yl (4S)-2-methyl-6-phenacyl-4-[2-(2,2,2-trifluoroethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is CC1=NC(CC(=O)c2ccccc2)=C(C(=O)OC(C)C)[C@H](c2ccccc2CC(F)(F)F)C1C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (4S)-2-methyl-6-phenacyl-4-[2-(2,2,2-trifluoroethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is LBTNPMFWNDNBGV-FXDYGKIASA-N. The full InChI is InChI=1S/C30H32F3NO5/c1-17(2)38-28(36)25-19(5)34-23(15-24(35)20-11-7-6-8-12-20)27(29(37)39-18(3)4)26(25)22-14-10-9-13-21(22)16-30(31,32)33/h6-14,17-18,25-26H,15-16H2,1-5H3/t25?,26-/m1/s1.
What are the key properties of dipropan-2-yl (4S)-2-methyl-6-phenacyl-4-[2-(2,2,2-trifluoroethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
dipropan-2-yl (4S)-2-methyl-6-phenacyl-4-[2-(2,2,2-trifluoroethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 543.58 g/mol, XLogP of 6.40, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (4S)-2-methyl-6-phenacyl-4-[2-(2,2,2-trifluoroethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 57068783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).