(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(5,5,5-trifluoropentyl)pyrrolidin-3-amine

C19H24F4N4O2S — CID 90404278

IUPAC(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(5,5,5-trifluoropentyl)pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NCCCCC(F)(F)F)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C19H24F4N4O2S/c1-26-12-18(25-13-26)30(28,29)27-10-16(14-4-6-15(20)7-5-14)17(11-27)24-9-3-2-8-19(21,22)23/h4-7,12-13,16-17,24H,2-3,8-11H2,1H3/t16-,17+/m1/s1
InChIKeyRSHVQNPDIVBDHS-SJORKVTESA-N
MW448.49 g/mol
LogP3.04
Rot. Bonds8

About (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(5,5,5-trifluoropentyl)pyrrolidin-3-amine

(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(5,5,5-trifluoropentyl)pyrrolidin-3-amine (PubChem CID 90404278) has the molecular formula C19H24F4N4O2S and a molecular weight of 448.49 g/mol. Its IUPAC name is (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(5,5,5-trifluoropentyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(5,5,5-trifluoropentyl)pyrrolidin-3-amine
PubChem CID90404278
Molecular FormulaC19H24F4N4O2S
Molecular Weight448.49 g/mol
Exact Mass448.16
IUPAC Name(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(5,5,5-trifluoropentyl)pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NCCCCC(F)(F)F)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C19H24F4N4O2S/c1-26-12-18(25-13-26)30(28,29)27-10-16(14-4-6-15(20)7-5-14)17(11-27)24-9-3-2-8-19(21,22)23/h4-7,12-13,16-17,24H,2-3,8-11H2,1H3/t16-,17+/m1/s1
InChIKeyRSHVQNPDIVBDHS-SJORKVTESA-N
XLogP3.04
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

US9656955, Example 652
CID 86295441
US9656955, Example 351
CID 86295652
(3R,4S)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 145953294
US9656955, Example 327
CID 86296289
4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 90404317
1-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)-4-phenylpyrrolidin-3-amine
CID 90404564
N-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-(trifluoromethyl)pyridin-4-amine
CID 90404732
1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 90404846
1-(1-methylimidazol-4-yl)sulfonyl-N,4-diphenylpyrrolidin-3-amine
CID 90404972
4-[(3R,4S)-3-benzyl-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylimidazole
CID 90405330
N-{(3R,4S)-4-(4-fluorophenyl)-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]pyrrolidin-3-yl}-4-(trifluoromethyl)pyridin-2-amine
CID 90406230
US9656955, Example 390
CID 90406432

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(5,5,5-trifluoropentyl)pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(5,5,5-trifluoropentyl)pyrrolidin-3-amine (CID 90404278) is (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(5,5,5-trifluoropentyl)pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(5,5,5-trifluoropentyl)pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(5,5,5-trifluoropentyl)pyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H](NCCCCC(F)(F)F)[C@@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(5,5,5-trifluoropentyl)pyrrolidin-3-amine?
The InChIKey is RSHVQNPDIVBDHS-SJORKVTESA-N. The full InChI is InChI=1S/C19H24F4N4O2S/c1-26-12-18(25-13-26)30(28,29)27-10-16(14-4-6-15(20)7-5-14)17(11-27)24-9-3-2-8-19(21,22)23/h4-7,12-13,16-17,24H,2-3,8-11H2,1H3/t16-,17+/m1/s1.
What are the key properties of (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(5,5,5-trifluoropentyl)pyrrolidin-3-amine?
(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(5,5,5-trifluoropentyl)pyrrolidin-3-amine has a molecular weight of 448.49 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(5,5,5-trifluoropentyl)pyrrolidin-3-amine is sourced from PubChem (CID 90404278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).