1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-5-carboxamide

C39H44F3N5O6S — CID 11578617

IUPAC1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-5-carboxamide
SMILESO=C(Cn1nc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1C(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1)N[C@H]1CCCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C39H44F3N5O6S/c40-39(41,42)29-19-21-30(22-20-29)54(50,51)46-36-23-33(38(49)44-32-16-8-10-18-35(32)53-26-28-13-5-2-6-14-28)47(45-36)24-37(48)43-31-15-7-9-17-34(31)52-25-27-11-3-1-4-12-27/h1-6,11-14,19-23,31-32,34-35H,7-10,15-18,24-26H2,(H,43,48)(H,44,49)(H,45,46)/t31-,32-,34-,35-/m0/s1
InChIKeyINPNOKVSWLQLTQ-IIFAZUGRSA-N
MW767.87 g/mol
LogP6.60
Rot. Bonds14

About 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-5-carboxamide

1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-5-carboxamide (PubChem CID 11578617) has the molecular formula C39H44F3N5O6S and a molecular weight of 767.87 g/mol. Its IUPAC name is 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-5-carboxamide
PubChem CID11578617
Molecular FormulaC39H44F3N5O6S
Molecular Weight767.87 g/mol
Exact Mass767.30
IUPAC Name1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-5-carboxamide
SMILESO=C(Cn1nc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1C(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1)N[C@H]1CCCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C39H44F3N5O6S/c40-39(41,42)29-19-21-30(22-20-29)54(50,51)46-36-23-33(38(49)44-32-16-8-10-18-35(32)53-26-28-13-5-2-6-14-28)47(45-36)24-37(48)43-31-15-7-9-17-34(31)52-25-27-11-3-1-4-12-27/h1-6,11-14,19-23,31-32,34-35H,7-10,15-18,24-26H2,(H,43,48)(H,44,49)(H,45,46)/t31-,32-,34-,35-/m0/s1
InChIKeyINPNOKVSWLQLTQ-IIFAZUGRSA-N
XLogP6.60
TPSA140.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.87
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-5-carboxamide?
The IUPAC name of 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-5-carboxamide (CID 11578617) is 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-5-carboxamide.
What is the SMILES notation for 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-5-carboxamide?
The canonical SMILES for 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-5-carboxamide is O=C(Cn1nc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1C(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1)N[C@H]1CCCC[C@@H]1OCc1ccccc1.
What is the InChIKey of 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-5-carboxamide?
The InChIKey is INPNOKVSWLQLTQ-IIFAZUGRSA-N. The full InChI is InChI=1S/C39H44F3N5O6S/c40-39(41,42)29-19-21-30(22-20-29)54(50,51)46-36-23-33(38(49)44-32-16-8-10-18-35(32)53-26-28-13-5-2-6-14-28)47(45-36)24-37(48)43-31-15-7-9-17-34(31)52-25-27-11-3-1-4-12-27/h1-6,11-14,19-23,31-32,34-35H,7-10,15-18,24-26H2,(H,43,48)(H,44,49)(H,45,46)/t31-,32-,34-,35-/m0/s1.
What are the key properties of 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-5-carboxamide?
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-5-carboxamide has a molecular weight of 767.87 g/mol, XLogP of 6.60, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrazole-5-carboxamide is sourced from PubChem (CID 11578617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).