ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylate

C25H26F3N3O4 — CID 118857833

IUPACethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H26F3N3O4/c1-2-35-23(33)20-15-30(12-11-18(20)16-7-9-17(10-8-16)25(26,27)28)13-14-31-22(32)19-5-3-4-6-21(19)29-24(31)34/h3-10,18,20H,2,11-15H2,1H3,(H,29,34)/t18-,20-/m1/s1
InChIKeyZBDRSTNWIJMPOU-UYAOXDASSA-N
MW489.49 g/mol
LogP3.38
Rot. Bonds6

About ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylate

ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylate (PubChem CID 118857833) has the molecular formula C25H26F3N3O4 and a molecular weight of 489.49 g/mol. Its IUPAC name is ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylate
PubChem CID118857833
Molecular FormulaC25H26F3N3O4
Molecular Weight489.49 g/mol
Exact Mass489.19
IUPAC Nameethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H26F3N3O4/c1-2-35-23(33)20-15-30(12-11-18(20)16-7-9-17(10-8-16)25(26,27)28)13-14-31-22(32)19-5-3-4-6-21(19)29-24(31)34/h3-10,18,20H,2,11-15H2,1H3,(H,29,34)/t18-,20-/m1/s1
InChIKeyZBDRSTNWIJMPOU-UYAOXDASSA-N
XLogP3.38
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylate (CID 118857833) is ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
The InChIKey is ZBDRSTNWIJMPOU-UYAOXDASSA-N. The full InChI is InChI=1S/C25H26F3N3O4/c1-2-35-23(33)20-15-30(12-11-18(20)16-7-9-17(10-8-16)25(26,27)28)13-14-31-22(32)19-5-3-4-6-21(19)29-24(31)34/h3-10,18,20H,2,11-15H2,1H3,(H,29,34)/t18-,20-/m1/s1.
What are the key properties of ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylate has a molecular weight of 489.49 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylate is sourced from PubChem (CID 118857833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).