1-[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

C25H17F7IN5O2S — CID 88974893

IUPAC1-[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1nnc(C(F)(F)F)s1)N[C@@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(I)cn1
InChIInChI=1S/C25H17F7IN5O2S/c26-19(27)25(31,32)40-17-8-4-7-15(11-17)23(12-14-5-2-1-3-6-14,18-10-9-16(33)13-34-18)36-21(39)35-22-38-37-20(41-22)24(28,29)30/h1-11,13,19H,12H2,(H2,35,36,38,39)/t23-/m0/s1
InChIKeyLSLGFDWRGNZPRG-QHCPKHFHSA-N
MW711.40 g/mol
LogP7.10
Rot. Bonds9

About 1-[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

1-[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 88974893) has the molecular formula C25H17F7IN5O2S and a molecular weight of 711.40 g/mol. Its IUPAC name is 1-[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID88974893
Molecular FormulaC25H17F7IN5O2S
Molecular Weight711.40 g/mol
Exact Mass711.00
IUPAC Name1-[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1nnc(C(F)(F)F)s1)N[C@@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(I)cn1
InChIInChI=1S/C25H17F7IN5O2S/c26-19(27)25(31,32)40-17-8-4-7-15(11-17)23(12-14-5-2-1-3-6-14,18-10-9-16(33)13-34-18)36-21(39)35-22-38-37-20(41-22)24(28,29)30/h1-11,13,19H,12H2,(H2,35,36,38,39)/t23-/m0/s1
InChIKeyLSLGFDWRGNZPRG-QHCPKHFHSA-N
XLogP7.10
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.40
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 88974893) is 1-[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is O=C(Nc1nnc(C(F)(F)F)s1)N[C@@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(I)cn1.
What is the InChIKey of 1-[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is LSLGFDWRGNZPRG-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H17F7IN5O2S/c26-19(27)25(31,32)40-17-8-4-7-15(11-17)23(12-14-5-2-1-3-6-14,18-10-9-16(33)13-34-18)36-21(39)35-22-38-37-20(41-22)24(28,29)30/h1-11,13,19H,12H2,(H2,35,36,38,39)/t23-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 711.40 g/mol, XLogP of 7.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 88974893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).