ethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate

C20H28F5N3O3S — CID 156774349

IUPACethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(CC3CCC(C(F)(F)F)CC3)C[C@H]2COC(F)F)s1
InChIInChI=1S/C20H28F5N3O3S/c1-2-30-17(29)16-9-26-19(32-16)28-8-7-27(11-15(28)12-31-18(21)22)10-13-3-5-14(6-4-13)20(23,24)25/h9,13-15,18H,2-8,10-12H2,1H3/t13?,14?,15-/m0/s1
InChIKeyDSMYQRNVEHJAPL-NRXISQOPSA-N
MW485.52 g/mol
LogP4.42
Rot. Bonds8

About ethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate

ethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 156774349) has the molecular formula C20H28F5N3O3S and a molecular weight of 485.52 g/mol. Its IUPAC name is ethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID156774349
Molecular FormulaC20H28F5N3O3S
Molecular Weight485.52 g/mol
Exact Mass485.18
IUPAC Nameethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(CC3CCC(C(F)(F)F)CC3)C[C@H]2COC(F)F)s1
InChIInChI=1S/C20H28F5N3O3S/c1-2-30-17(29)16-9-26-19(32-16)28-8-7-27(11-15(28)12-31-18(21)22)10-13-3-5-14(6-4-13)20(23,24)25/h9,13-15,18H,2-8,10-12H2,1H3/t13?,14?,15-/m0/s1
InChIKeyDSMYQRNVEHJAPL-NRXISQOPSA-N
XLogP4.42
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate (CID 156774349) is ethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(N2CCN(CC3CCC(C(F)(F)F)CC3)C[C@H]2COC(F)F)s1.
What is the InChIKey of ethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is DSMYQRNVEHJAPL-NRXISQOPSA-N. The full InChI is InChI=1S/C20H28F5N3O3S/c1-2-30-17(29)16-9-26-19(32-16)28-8-7-27(11-15(28)12-31-18(21)22)10-13-3-5-14(6-4-13)20(23,24)25/h9,13-15,18H,2-8,10-12H2,1H3/t13?,14?,15-/m0/s1.
What are the key properties of ethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate?
ethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 485.52 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 156774349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).