N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole-2-carboxamide

C20H13F6N5O2S — CID 149015948

IUPACN-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole-2-carboxamide
SMILESC[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2nnc(-c3ccco3)s2)cn1
InChIInChI=1S/C20H13F6N5O2S/c1-10(13-5-4-11(19(21,22)23)7-14(13)20(24,25)26)31-9-12(8-27-31)28-16(32)18-30-29-17(34-18)15-3-2-6-33-15/h2-10H,1H3,(H,28,32)/t10-/m0/s1
InChIKeyQCNPRGUWEXPYGU-JTQLQIEISA-N
MW501.41 g/mol
LogP5.89
Rot. Bonds5

About N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole-2-carboxamide

N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 149015948) has the molecular formula C20H13F6N5O2S and a molecular weight of 501.41 g/mol. Its IUPAC name is N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID149015948
Molecular FormulaC20H13F6N5O2S
Molecular Weight501.41 g/mol
Exact Mass501.07
IUPAC NameN-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole-2-carboxamide
SMILESC[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2nnc(-c3ccco3)s2)cn1
InChIInChI=1S/C20H13F6N5O2S/c1-10(13-5-4-11(19(21,22)23)7-14(13)20(24,25)26)31-9-12(8-27-31)28-16(32)18-30-29-17(34-18)15-3-2-6-33-15/h2-10H,1H3,(H,28,32)/t10-/m0/s1
InChIKeyQCNPRGUWEXPYGU-JTQLQIEISA-N
XLogP5.89
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.41
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole-2-carboxamide (CID 149015948) is N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole-2-carboxamide is C[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2nnc(-c3ccco3)s2)cn1.
What is the InChIKey of N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is QCNPRGUWEXPYGU-JTQLQIEISA-N. The full InChI is InChI=1S/C20H13F6N5O2S/c1-10(13-5-4-11(19(21,22)23)7-14(13)20(24,25)26)31-9-12(8-27-31)28-16(32)18-30-29-17(34-18)15-3-2-6-33-15/h2-10H,1H3,(H,28,32)/t10-/m0/s1.
What are the key properties of N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole-2-carboxamide?
N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 501.41 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 149015948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).