(3S)-2-[3-[4-(3-cyclohexylpropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidine-1-carboximidamide

C23H30F3N5O3 — CID 166763472

IUPAC(3S)-2-[3-[4-(3-cyclohexylpropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CC[C@H](O)C1c1nc(-c2ccc(OCCCC3CCCCC3)c(C(F)(F)F)c2)no1
InChIInChI=1S/C23H30F3N5O3/c24-23(25,26)16-13-15(8-9-18(16)33-12-4-7-14-5-2-1-3-6-14)20-29-21(34-30-20)19-17(32)10-11-31(19)22(27)28/h8-9,13-14,17,19,32H,1-7,10-12H2,(H3,27,28)/t17-,19?/m0/s1
InChIKeyBQLOOQGAEDGDNS-KKFHFHRHSA-N
MW481.52 g/mol
LogP4.50
Rot. Bonds7

About (3S)-2-[3-[4-(3-cyclohexylpropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidine-1-carboximidamide

(3S)-2-[3-[4-(3-cyclohexylpropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidine-1-carboximidamide (PubChem CID 166763472) has the molecular formula C23H30F3N5O3 and a molecular weight of 481.52 g/mol. Its IUPAC name is (3S)-2-[3-[4-(3-cyclohexylpropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(3S)-2-[3-[4-(3-cyclohexylpropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidine-1-carboximidamide
PubChem CID166763472
Molecular FormulaC23H30F3N5O3
Molecular Weight481.52 g/mol
Exact Mass481.23
IUPAC Name(3S)-2-[3-[4-(3-cyclohexylpropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CC[C@H](O)C1c1nc(-c2ccc(OCCCC3CCCCC3)c(C(F)(F)F)c2)no1
InChIInChI=1S/C23H30F3N5O3/c24-23(25,26)16-13-15(8-9-18(16)33-12-4-7-14-5-2-1-3-6-14)20-29-21(34-30-20)19-17(32)10-11-31(19)22(27)28/h8-9,13-14,17,19,32H,1-7,10-12H2,(H3,27,28)/t17-,19?/m0/s1
InChIKeyBQLOOQGAEDGDNS-KKFHFHRHSA-N
XLogP4.50
TPSA121.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-hydroxy-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155353168
(2S,3S)-3-hydroxy-2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 121266354
(2S,3S)-N',3-dihydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 171931454
2-[3-[4-(4-cyclohexylbutyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155353241
4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 145056661
(2S,4S)-4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 171924507
(2S)-2-[3-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 121256790
(2S)-2-[3-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 131965040
(2S)-2-[3-[3-(trifluoromethyl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 131981537
N-[amino-[(2S)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]-2-cyclopropyloxyacetamide
CID 177047821
(2S,3S)-3-hydroxy-2-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 118734397
(2S)-N'-(2-benzylsulfanyl-1-hydroxyethyl)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 177047826

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[3-[4-(3-cyclohexylpropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidine-1-carboximidamide?
The IUPAC name of (3S)-2-[3-[4-(3-cyclohexylpropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidine-1-carboximidamide (CID 166763472) is (3S)-2-[3-[4-(3-cyclohexylpropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidine-1-carboximidamide.
What is the SMILES notation for (3S)-2-[3-[4-(3-cyclohexylpropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidine-1-carboximidamide?
The canonical SMILES for (3S)-2-[3-[4-(3-cyclohexylpropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CC[C@H](O)C1c1nc(-c2ccc(OCCCC3CCCCC3)c(C(F)(F)F)c2)no1.
What is the InChIKey of (3S)-2-[3-[4-(3-cyclohexylpropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidine-1-carboximidamide?
The InChIKey is BQLOOQGAEDGDNS-KKFHFHRHSA-N. The full InChI is InChI=1S/C23H30F3N5O3/c24-23(25,26)16-13-15(8-9-18(16)33-12-4-7-14-5-2-1-3-6-14)20-29-21(34-30-20)19-17(32)10-11-31(19)22(27)28/h8-9,13-14,17,19,32H,1-7,10-12H2,(H3,27,28)/t17-,19?/m0/s1.
What are the key properties of (3S)-2-[3-[4-(3-cyclohexylpropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidine-1-carboximidamide?
(3S)-2-[3-[4-(3-cyclohexylpropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidine-1-carboximidamide has a molecular weight of 481.52 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[3-[4-(3-cyclohexylpropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidine-1-carboximidamide is sourced from PubChem (CID 166763472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).