(3R)-3-amino-1-[(2S)-2-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid;1-(trifluoromethyl)cyclopropane-1-carboxamide;1-(trifluoromethyl)cyclopropane-1-carboxylic acid

C31H33F12N5O7 — CID 158904328

IUPAC(3R)-3-amino-1-[(2S)-2-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid;1-(trifluoromethyl)cyclopropane-1-carboxamide;1-(trifluoromethyl)cyclopropane-1-carboxylic acid
SMILESNC(=O)C1(C(F)(F)F)CC1.N[C@@H](CC(=O)N1CCC[C@H]1c1nc(C2(C(F)(F)F)CC2)no1)Cc1cc(F)c(F)cc1F.O=C(O)C1(C(F)(F)F)CC1.O=CO
InChIInChI=1S/C20H20F6N4O2.C5H6F3NO.C5H5F3O2.CH2O2/c21-12-9-14(23)13(22)7-10(12)6-11(27)8-16(31)30-5-1-2-15(30)17-28-18(29-32-17)19(3-4-19)20(24,25)26;2*6-5(7,8)4(1-2-4)3(9)10;2-1-3/h7,9,11,15H,1-6,8,27H2;1-2H2,(H2,9,10);1-2H2,(H,9,10);1H,(H,2,3)/t11-,15+;;;/m1.../s1
InChIKeyJFVUGNNNSBBREO-BELDDISZSA-N
MW815.61 g/mol
LogP5.63
Rot. Bonds8

About (3R)-3-amino-1-[(2S)-2-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid;1-(trifluoromethyl)cyclopropane-1-carboxamide;1-(trifluoromethyl)cyclopropane-1-carboxylic acid

(3R)-3-amino-1-[(2S)-2-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid;1-(trifluoromethyl)cyclopropane-1-carboxamide;1-(trifluoromethyl)cyclopropane-1-carboxylic acid (PubChem CID 158904328) has the molecular formula C31H33F12N5O7 and a molecular weight of 815.61 g/mol. Its IUPAC name is (3R)-3-amino-1-[(2S)-2-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid;1-(trifluoromethyl)cyclopropane-1-carboxamide;1-(trifluoromethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-amino-1-[(2S)-2-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid;1-(trifluoromethyl)cyclopropane-1-carboxamide;1-(trifluoromethyl)cyclopropane-1-carboxylic acid
PubChem CID158904328
Molecular FormulaC31H33F12N5O7
Molecular Weight815.61 g/mol
Exact Mass815.22
IUPAC Name(3R)-3-amino-1-[(2S)-2-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid;1-(trifluoromethyl)cyclopropane-1-carboxamide;1-(trifluoromethyl)cyclopropane-1-carboxylic acid
SMILESNC(=O)C1(C(F)(F)F)CC1.N[C@@H](CC(=O)N1CCC[C@H]1c1nc(C2(C(F)(F)F)CC2)no1)Cc1cc(F)c(F)cc1F.O=C(O)C1(C(F)(F)F)CC1.O=CO
InChIInChI=1S/C20H20F6N4O2.C5H6F3NO.C5H5F3O2.CH2O2/c21-12-9-14(23)13(22)7-10(12)6-11(27)8-16(31)30-5-1-2-15(30)17-28-18(29-32-17)19(3-4-19)20(24,25)26;2*6-5(7,8)4(1-2-4)3(9)10;2-1-3/h7,9,11,15H,1-6,8,27H2;1-2H2,(H2,9,10);1-2H2,(H,9,10);1H,(H,2,3)/t11-,15+;;;/m1.../s1
InChIKeyJFVUGNNNSBBREO-BELDDISZSA-N
XLogP5.63
TPSA202.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.61
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[(2S)-2-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid;1-(trifluoromethyl)cyclopropane-1-carboxamide;1-(trifluoromethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of (3R)-3-amino-1-[(2S)-2-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid;1-(trifluoromethyl)cyclopropane-1-carboxamide;1-(trifluoromethyl)cyclopropane-1-carboxylic acid (CID 158904328) is (3R)-3-amino-1-[(2S)-2-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid;1-(trifluoromethyl)cyclopropane-1-carboxamide;1-(trifluoromethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for (3R)-3-amino-1-[(2S)-2-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid;1-(trifluoromethyl)cyclopropane-1-carboxamide;1-(trifluoromethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for (3R)-3-amino-1-[(2S)-2-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid;1-(trifluoromethyl)cyclopropane-1-carboxamide;1-(trifluoromethyl)cyclopropane-1-carboxylic acid is NC(=O)C1(C(F)(F)F)CC1.N[C@@H](CC(=O)N1CCC[C@H]1c1nc(C2(C(F)(F)F)CC2)no1)Cc1cc(F)c(F)cc1F.O=C(O)C1(C(F)(F)F)CC1.O=CO.
What is the InChIKey of (3R)-3-amino-1-[(2S)-2-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid;1-(trifluoromethyl)cyclopropane-1-carboxamide;1-(trifluoromethyl)cyclopropane-1-carboxylic acid?
The InChIKey is JFVUGNNNSBBREO-BELDDISZSA-N. The full InChI is InChI=1S/C20H20F6N4O2.C5H6F3NO.C5H5F3O2.CH2O2/c21-12-9-14(23)13(22)7-10(12)6-11(27)8-16(31)30-5-1-2-15(30)17-28-18(29-32-17)19(3-4-19)20(24,25)26;2*6-5(7,8)4(1-2-4)3(9)10;2-1-3/h7,9,11,15H,1-6,8,27H2;1-2H2,(H2,9,10);1-2H2,(H,9,10);1H,(H,2,3)/t11-,15+;;;/m1.../s1.
What are the key properties of (3R)-3-amino-1-[(2S)-2-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid;1-(trifluoromethyl)cyclopropane-1-carboxamide;1-(trifluoromethyl)cyclopropane-1-carboxylic acid?
(3R)-3-amino-1-[(2S)-2-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid;1-(trifluoromethyl)cyclopropane-1-carboxamide;1-(trifluoromethyl)cyclopropane-1-carboxylic acid has a molecular weight of 815.61 g/mol, XLogP of 5.63, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[(2S)-2-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid;1-(trifluoromethyl)cyclopropane-1-carboxamide;1-(trifluoromethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 158904328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).