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

C20H13F6N5O2S — CID 155258552

IUPACN-[5-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-1H-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)c1[nH]ncc1NC(=O)c1nnc(-c2ccco2)s1
InChIInChI=1S/C20H13F6N5O2S/c1-9(11-5-4-10(19(21,22)23)7-12(11)20(24,25)26)15-13(8-27-29-15)28-16(32)18-31-30-17(34-18)14-3-2-6-33-14/h2-9H,1H3,(H,27,29)(H,28,32)/t9-/m0/s1
InChIKeyUBANDLGSOKZFEG-VIFPVBQESA-N
MW501.41 g/mol
LogP5.96
Rot. Bonds5

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

N-[5-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 155258552) has the molecular formula C20H13F6N5O2S and a molecular weight of 501.41 g/mol. Its IUPAC name is N-[5-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID155258552
Molecular FormulaC20H13F6N5O2S
Molecular Weight501.41 g/mol
Exact Mass501.07
IUPAC NameN-[5-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-1H-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)c1[nH]ncc1NC(=O)c1nnc(-c2ccco2)s1
InChIInChI=1S/C20H13F6N5O2S/c1-9(11-5-4-10(19(21,22)23)7-12(11)20(24,25)26)15-13(8-27-29-15)28-16(32)18-31-30-17(34-18)14-3-2-6-33-14/h2-9H,1H3,(H,27,29)(H,28,32)/t9-/m0/s1
InChIKeyUBANDLGSOKZFEG-VIFPVBQESA-N
XLogP5.96
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.41
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[5-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole-2-carboxamide (CID 155258552) is N-[5-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[5-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[5-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-1H-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)c1[nH]ncc1NC(=O)c1nnc(-c2ccco2)s1.
What is the InChIKey of N-[5-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is UBANDLGSOKZFEG-VIFPVBQESA-N. The full InChI is InChI=1S/C20H13F6N5O2S/c1-9(11-5-4-10(19(21,22)23)7-12(11)20(24,25)26)15-13(8-27-29-15)28-16(32)18-31-30-17(34-18)14-3-2-6-33-14/h2-9H,1H3,(H,27,29)(H,28,32)/t9-/m0/s1.
What are the key properties of N-[5-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole-2-carboxamide?
N-[5-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 501.41 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-4-yl]-5-(furan-2-yl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 155258552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).