(2R,3S)-3-hydroxy-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide

C20H25F3N4O — CID 131981234

IUPAC(2R,3S)-3-hydroxy-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CC[C@H](O)[C@H]1C1=NC(c2ccc(CCC)c(C(F)(F)F)c2)=C(C)C1
InChIInChI=1S/C20H25F3N4O/c1-3-4-12-5-6-13(10-14(12)20(21,22)23)17-11(2)9-15(26-17)18-16(28)7-8-27(18)19(24)25/h5-6,10,16,18,28H,3-4,7-9H2,1-2H3,(H3,24,25)/t16-,18+/m0/s1
InChIKeyGUNFFYNJASUQMC-FUHWJXTLSA-N
MW394.44 g/mol
LogP3.56
Rot. Bonds4

About (2R,3S)-3-hydroxy-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide

(2R,3S)-3-hydroxy-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide (PubChem CID 131981234) has the molecular formula C20H25F3N4O and a molecular weight of 394.44 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(2R,3S)-3-hydroxy-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide
PubChem CID131981234
Molecular FormulaC20H25F3N4O
Molecular Weight394.44 g/mol
Exact Mass394.20
IUPAC Name(2R,3S)-3-hydroxy-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CC[C@H](O)[C@H]1C1=NC(c2ccc(CCC)c(C(F)(F)F)c2)=C(C)C1
InChIInChI=1S/C20H25F3N4O/c1-3-4-12-5-6-13(10-14(12)20(21,22)23)17-11(2)9-15(26-17)18-16(28)7-8-27(18)19(24)25/h5-6,10,16,18,28H,3-4,7-9H2,1-2H3,(H3,24,25)/t16-,18+/m0/s1
InChIKeyGUNFFYNJASUQMC-FUHWJXTLSA-N
XLogP3.56
TPSA85.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide
CID 131981233
methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981266
(2S)-2-[4-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide
CID 131981350
methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981351
methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981473
methyl N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate
CID 131981478
(2S)-2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide
CID 132023267
(2S,3S)-N',3-dihydroxy-2-[2-methyl-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-3H-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 166763657
(2S,3S)-2-[4-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-1,3-oxazocin-2-yl]-3-hydroxypyrrolidine-1-carboximidamide
CID 173716334
(2S,3S)-3-hydroxy-2-[4-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-6H-1,3-oxazocin-2-yl]pyrrolidine-1-carboximidamide
CID 173716342

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-hydroxy-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide?
The IUPAC name of (2R,3S)-3-hydroxy-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide (CID 131981234) is (2R,3S)-3-hydroxy-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for (2R,3S)-3-hydroxy-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide?
The canonical SMILES for (2R,3S)-3-hydroxy-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CC[C@H](O)[C@H]1C1=NC(c2ccc(CCC)c(C(F)(F)F)c2)=C(C)C1.
What is the InChIKey of (2R,3S)-3-hydroxy-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide?
The InChIKey is GUNFFYNJASUQMC-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H25F3N4O/c1-3-4-12-5-6-13(10-14(12)20(21,22)23)17-11(2)9-15(26-17)18-16(28)7-8-27(18)19(24)25/h5-6,10,16,18,28H,3-4,7-9H2,1-2H3,(H3,24,25)/t16-,18+/m0/s1.
What are the key properties of (2R,3S)-3-hydroxy-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide?
(2R,3S)-3-hydroxy-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide has a molecular weight of 394.44 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-hydroxy-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 131981234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).