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

C25H24F3N3O7S2 — CID 69247201

IUPACtrans-(2R,3S)-2-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]-3-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1[C@@H](NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)[C@H]1c1ccc(CCC(=O)N2CCOCC2)cc1
InChIInChI=1S/C25H24F3N3O7S2/c26-25(27,28)18-13-16(29-38-18)17-6-8-20(39-17)40(35,36)30-23-21(22(23)24(33)34)15-4-1-14(2-5-15)3-7-19(32)31-9-11-37-12-10-31/h1-2,4-6,8,13,21-23,30H,3,7,9-12H2,(H,33,34)/t21-,22?,23-/m0/s1
InChIKeyDOJZNFBJCDFBPO-LIMDNCRJSA-N
MW599.61 g/mol
LogP3.36
Rot. Bonds9

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

trans-(2R,3S)-2-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]-3-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (PubChem CID 69247201) has the molecular formula C25H24F3N3O7S2 and a molecular weight of 599.61 g/mol. Its IUPAC name is trans-(2R,3S)-2-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]-3-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(2R,3S)-2-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]-3-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
PubChem CID69247201
Molecular FormulaC25H24F3N3O7S2
Molecular Weight599.61 g/mol
Exact Mass599.10
IUPAC Nametrans-(2R,3S)-2-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]-3-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1[C@@H](NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)[C@H]1c1ccc(CCC(=O)N2CCOCC2)cc1
InChIInChI=1S/C25H24F3N3O7S2/c26-25(27,28)18-13-16(29-38-18)17-6-8-20(39-17)40(35,36)30-23-21(22(23)24(33)34)15-4-1-14(2-5-15)3-7-19(32)31-9-11-37-12-10-31/h1-2,4-6,8,13,21-23,30H,3,7,9-12H2,(H,33,34)/t21-,22?,23-/m0/s1
InChIKeyDOJZNFBJCDFBPO-LIMDNCRJSA-N
XLogP3.36
TPSA139.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.61
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-(2R,3S)-2-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]-3-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(2R,3S)-2-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]-3-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (CID 69247201) is trans-(2R,3S)-2-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]-3-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(2R,3S)-2-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]-3-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(2R,3S)-2-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]-3-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is O=C(O)C1[C@@H](NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)[C@H]1c1ccc(CCC(=O)N2CCOCC2)cc1.
What is the InChIKey of trans-(2R,3S)-2-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]-3-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is DOJZNFBJCDFBPO-LIMDNCRJSA-N. The full InChI is InChI=1S/C25H24F3N3O7S2/c26-25(27,28)18-13-16(29-38-18)17-6-8-20(39-17)40(35,36)30-23-21(22(23)24(33)34)15-4-1-14(2-5-15)3-7-19(32)31-9-11-37-12-10-31/h1-2,4-6,8,13,21-23,30H,3,7,9-12H2,(H,33,34)/t21-,22?,23-/m0/s1.
What are the key properties of trans-(2R,3S)-2-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]-3-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
trans-(2R,3S)-2-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]-3-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 599.61 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3S)-2-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]-3-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 69247201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).