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

C20H25F3N4 — CID 131981233

IUPAC(2S)-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H]1C1=NC(c2ccc(CCC)c(C(F)(F)F)c2)=C(C)C1
InChIInChI=1S/C20H25F3N4/c1-3-5-13-7-8-14(11-15(13)20(21,22)23)18-12(2)10-16(26-18)17-6-4-9-27(17)19(24)25/h7-8,11,17H,3-6,9-10H2,1-2H3,(H3,24,25)/t17-/m0/s1
InChIKeyPKGSJLRGFWOGEZ-KRWDZBQOSA-N
MW378.44 g/mol
LogP4.59
Rot. Bonds4

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

(2S)-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide (PubChem CID 131981233) has the molecular formula C20H25F3N4 and a molecular weight of 378.44 g/mol. Its IUPAC name is (2S)-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(2S)-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide
PubChem CID131981233
Molecular FormulaC20H25F3N4
Molecular Weight378.44 g/mol
Exact Mass378.20
IUPAC Name(2S)-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H]1C1=NC(c2ccc(CCC)c(C(F)(F)F)c2)=C(C)C1
InChIInChI=1S/C20H25F3N4/c1-3-5-13-7-8-14(11-15(13)20(21,22)23)18-12(2)10-16(26-18)17-6-4-9-27(17)19(24)25/h7-8,11,17H,3-6,9-10H2,1-2H3,(H3,24,25)/t17-/m0/s1
InChIKeyPKGSJLRGFWOGEZ-KRWDZBQOSA-N
XLogP4.59
TPSA65.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide?
The IUPAC name of (2S)-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide (CID 131981233) is (2S)-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for (2S)-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide?
The canonical SMILES for (2S)-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCC[C@H]1C1=NC(c2ccc(CCC)c(C(F)(F)F)c2)=C(C)C1.
What is the InChIKey of (2S)-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide?
The InChIKey is PKGSJLRGFWOGEZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25F3N4/c1-3-5-13-7-8-14(11-15(13)20(21,22)23)18-12(2)10-16(26-18)17-6-4-9-27(17)19(24)25/h7-8,11,17H,3-6,9-10H2,1-2H3,(H3,24,25)/t17-/m0/s1.
What are the key properties of (2S)-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide?
(2S)-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide has a molecular weight of 378.44 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 131981233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).