ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate

C22H25F2NO4S — CID 25379000

IUPACethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2ccc(COC)s2)C1
InChIInChI=1S/C22H25F2NO4S/c1-3-29-21(27)22(12-15-5-6-16(23)11-18(15)24)9-4-10-25(14-22)20(26)19-8-7-17(30-19)13-28-2/h5-8,11H,3-4,9-10,12-14H2,1-2H3/t22-/m0/s1
InChIKeyPRRNULGONNAGJG-QFIPXVFZSA-N
MW437.51 g/mol
LogP4.20
Rot. Bonds7

About ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate

ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate (PubChem CID 25379000) has the molecular formula C22H25F2NO4S and a molecular weight of 437.51 g/mol. Its IUPAC name is ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate
PubChem CID25379000
Molecular FormulaC22H25F2NO4S
Molecular Weight437.51 g/mol
Exact Mass437.15
IUPAC Nameethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2ccc(COC)s2)C1
InChIInChI=1S/C22H25F2NO4S/c1-3-29-21(27)22(12-15-5-6-16(23)11-18(15)24)9-4-10-25(14-22)20(26)19-8-7-17(30-19)13-28-2/h5-8,11H,3-4,9-10,12-14H2,1-2H3/t22-/m0/s1
InChIKeyPRRNULGONNAGJG-QFIPXVFZSA-N
XLogP4.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate (CID 25379000) is ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2ccc(COC)s2)C1.
What is the InChIKey of ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate?
The InChIKey is PRRNULGONNAGJG-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25F2NO4S/c1-3-29-21(27)22(12-15-5-6-16(23)11-18(15)24)9-4-10-25(14-22)20(26)19-8-7-17(30-19)13-28-2/h5-8,11H,3-4,9-10,12-14H2,1-2H3/t22-/m0/s1.
What are the key properties of ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate?
ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate has a molecular weight of 437.51 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 25379000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).