ethyl 2-[5-[2-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]tetrazol-2-yl]acetate

C29H32F5N7O7S — CID 67408636

IUPACethyl 2-[5-[2-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]tetrazol-2-yl]acetate
SMILESCCOC(=O)Cn1nnc(CC(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(F)(F)CC)cc3)C2)n1
InChIInChI=1S/C29H32F5N7O7S/c1-3-28(30,31)20-7-5-19(6-8-20)16-35-27(44)23-17-39(25(42)15-24-36-38-41(37-24)18-26(43)47-4-2)13-14-40(23)49(45,46)22-11-9-21(10-12-22)48-29(32,33)34/h5-12,23H,3-4,13-18H2,1-2H3,(H,35,44)/t23-/m1/s1
InChIKeyZZEGXSYLTUVGCU-HSZRJFAPSA-N
MW717.67 g/mol
LogP2.40
Rot. Bonds13

About ethyl 2-[5-[2-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]tetrazol-2-yl]acetate

ethyl 2-[5-[2-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]tetrazol-2-yl]acetate (PubChem CID 67408636) has the molecular formula C29H32F5N7O7S and a molecular weight of 717.67 g/mol. Its IUPAC name is ethyl 2-[5-[2-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]tetrazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]tetrazol-2-yl]acetate
PubChem CID67408636
Molecular FormulaC29H32F5N7O7S
Molecular Weight717.67 g/mol
Exact Mass717.20
IUPAC Nameethyl 2-[5-[2-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]tetrazol-2-yl]acetate
SMILESCCOC(=O)Cn1nnc(CC(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(F)(F)CC)cc3)C2)n1
InChIInChI=1S/C29H32F5N7O7S/c1-3-28(30,31)20-7-5-19(6-8-20)16-35-27(44)23-17-39(25(42)15-24-36-38-41(37-24)18-26(43)47-4-2)13-14-40(23)49(45,46)22-11-9-21(10-12-22)48-29(32,33)34/h5-12,23H,3-4,13-18H2,1-2H3,(H,35,44)/t23-/m1/s1
InChIKeyZZEGXSYLTUVGCU-HSZRJFAPSA-N
XLogP2.40
TPSA165.92 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.67
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[5-[2-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]tetrazol-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]tetrazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[2-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]tetrazol-2-yl]acetate (CID 67408636) is ethyl 2-[5-[2-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]tetrazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[2-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]tetrazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[2-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]tetrazol-2-yl]acetate is CCOC(=O)Cn1nnc(CC(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(F)(F)CC)cc3)C2)n1.
What is the InChIKey of ethyl 2-[5-[2-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]tetrazol-2-yl]acetate?
The InChIKey is ZZEGXSYLTUVGCU-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H32F5N7O7S/c1-3-28(30,31)20-7-5-19(6-8-20)16-35-27(44)23-17-39(25(42)15-24-36-38-41(37-24)18-26(43)47-4-2)13-14-40(23)49(45,46)22-11-9-21(10-12-22)48-29(32,33)34/h5-12,23H,3-4,13-18H2,1-2H3,(H,35,44)/t23-/m1/s1.
What are the key properties of ethyl 2-[5-[2-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]tetrazol-2-yl]acetate?
ethyl 2-[5-[2-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]tetrazol-2-yl]acetate has a molecular weight of 717.67 g/mol, XLogP of 2.40, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]tetrazol-2-yl]acetate is sourced from PubChem (CID 67408636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).