cis-(1R,2S)-2-(morpholin-4-ylmethyl)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

C23H22F3N3O6S2 — CID 67525459

IUPACcis-(1R,2S)-2-(morpholin-4-ylmethyl)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)C[C@@]1(CN1CCOCC1)c1ccccc1
InChIInChI=1S/C23H22F3N3O6S2/c24-23(25,26)18-12-16(27-35-18)17-6-7-19(36-17)37(32,33)28-22(20(30)31)13-21(22,15-4-2-1-3-5-15)14-29-8-10-34-11-9-29/h1-7,12,28H,8-11,13-14H2,(H,30,31)/t21-,22+/m1/s1
InChIKeyQQUCJWHHZIJOMR-YADHBBJMSA-N
MW557.57 g/mol
LogP3.20
Rot. Bonds8

About cis-(1R,2S)-2-(morpholin-4-ylmethyl)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-(morpholin-4-ylmethyl)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (PubChem CID 67525459) has the molecular formula C23H22F3N3O6S2 and a molecular weight of 557.57 g/mol. Its IUPAC name is cis-(1R,2S)-2-(morpholin-4-ylmethyl)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-(morpholin-4-ylmethyl)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
PubChem CID67525459
Molecular FormulaC23H22F3N3O6S2
Molecular Weight557.57 g/mol
Exact Mass557.09
IUPAC Namecis-(1R,2S)-2-(morpholin-4-ylmethyl)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)C[C@@]1(CN1CCOCC1)c1ccccc1
InChIInChI=1S/C23H22F3N3O6S2/c24-23(25,26)18-12-16(27-35-18)17-6-7-19(36-17)37(32,33)28-22(20(30)31)13-21(22,15-4-2-1-3-5-15)14-29-8-10-34-11-9-29/h1-7,12,28H,8-11,13-14H2,(H,30,31)/t21-,22+/m1/s1
InChIKeyQQUCJWHHZIJOMR-YADHBBJMSA-N
XLogP3.20
TPSA121.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.57
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(morpholin-4-ylmethyl)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-(morpholin-4-ylmethyl)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (CID 67525459) is cis-(1R,2S)-2-(morpholin-4-ylmethyl)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-(morpholin-4-ylmethyl)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-(morpholin-4-ylmethyl)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is O=C(O)[C@@]1(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)C[C@@]1(CN1CCOCC1)c1ccccc1.
What is the InChIKey of cis-(1R,2S)-2-(morpholin-4-ylmethyl)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is QQUCJWHHZIJOMR-YADHBBJMSA-N. The full InChI is InChI=1S/C23H22F3N3O6S2/c24-23(25,26)18-12-16(27-35-18)17-6-7-19(36-17)37(32,33)28-22(20(30)31)13-21(22,15-4-2-1-3-5-15)14-29-8-10-34-11-9-29/h1-7,12,28H,8-11,13-14H2,(H,30,31)/t21-,22+/m1/s1.
What are the key properties of cis-(1R,2S)-2-(morpholin-4-ylmethyl)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-(morpholin-4-ylmethyl)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 557.57 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(morpholin-4-ylmethyl)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67525459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).