ethyl (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoate

C23H33F3N4O2S — CID 135171775

IUPACethyl (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoate
SMILESCCOC(=O)C[C@@H](C)c1ccc(N(CC(C)C)CC(C)C)c(Nc2nnc(C(F)(F)F)s2)c1
InChIInChI=1S/C23H33F3N4O2S/c1-7-32-20(31)10-16(6)17-8-9-19(30(12-14(2)3)13-15(4)5)18(11-17)27-22-29-28-21(33-22)23(24,25)26/h8-9,11,14-16H,7,10,12-13H2,1-6H3,(H,27,29)/t16-/m1/s1
InChIKeyCOSSHBPARMAWKR-MRXNPFEDSA-N
MW486.60 g/mol
LogP6.48
Rot. Bonds11

About ethyl (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoate

ethyl (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoate (PubChem CID 135171775) has the molecular formula C23H33F3N4O2S and a molecular weight of 486.60 g/mol. Its IUPAC name is ethyl (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoate
PubChem CID135171775
Molecular FormulaC23H33F3N4O2S
Molecular Weight486.60 g/mol
Exact Mass486.23
IUPAC Nameethyl (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoate
SMILESCCOC(=O)C[C@@H](C)c1ccc(N(CC(C)C)CC(C)C)c(Nc2nnc(C(F)(F)F)s2)c1
InChIInChI=1S/C23H33F3N4O2S/c1-7-32-20(31)10-16(6)17-8-9-19(30(12-14(2)3)13-15(4)5)18(11-17)27-22-29-28-21(33-22)23(24,25)26/h8-9,11,14-16H,7,10,12-13H2,1-6H3,(H,27,29)/t16-/m1/s1
InChIKeyCOSSHBPARMAWKR-MRXNPFEDSA-N
XLogP6.48
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoate?
The IUPAC name of ethyl (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoate (CID 135171775) is ethyl (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoate.
What is the SMILES notation for ethyl (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoate?
The canonical SMILES for ethyl (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoate is CCOC(=O)C[C@@H](C)c1ccc(N(CC(C)C)CC(C)C)c(Nc2nnc(C(F)(F)F)s2)c1.
What is the InChIKey of ethyl (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoate?
The InChIKey is COSSHBPARMAWKR-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H33F3N4O2S/c1-7-32-20(31)10-16(6)17-8-9-19(30(12-14(2)3)13-15(4)5)18(11-17)27-22-29-28-21(33-22)23(24,25)26/h8-9,11,14-16H,7,10,12-13H2,1-6H3,(H,27,29)/t16-/m1/s1.
What are the key properties of ethyl (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoate?
ethyl (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoate has a molecular weight of 486.60 g/mol, XLogP of 6.48, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoate is sourced from PubChem (CID 135171775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).