[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-3-yl]methanol

C23H25F3N4O3S — CID 90406504

IUPAC[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-3-yl]methanol
SMILESCn1cnc(S(=O)(=O)N2C[C@H](c3ccccc3)[C@@](CO)(NCc3ccc(C(F)(F)F)cc3)C2)c1
InChIInChI=1S/C23H25F3N4O3S/c1-29-13-21(27-16-29)34(32,33)30-12-20(18-5-3-2-4-6-18)22(14-30,15-31)28-11-17-7-9-19(10-8-17)23(24,25)26/h2-10,13,16,20,28,31H,11-12,14-15H2,1H3/t20-,22-/m1/s1
InChIKeyFQKCDKXISPTFKC-IFMALSPDSA-N
MW494.54 g/mol
LogP2.75
Rot. Bonds7

About [(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-3-yl]methanol

[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-3-yl]methanol (PubChem CID 90406504) has the molecular formula C23H25F3N4O3S and a molecular weight of 494.54 g/mol. Its IUPAC name is [(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-3-yl]methanol
PubChem CID90406504
Molecular FormulaC23H25F3N4O3S
Molecular Weight494.54 g/mol
Exact Mass494.16
IUPAC Name[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-3-yl]methanol
SMILESCn1cnc(S(=O)(=O)N2C[C@H](c3ccccc3)[C@@](CO)(NCc3ccc(C(F)(F)F)cc3)C2)c1
InChIInChI=1S/C23H25F3N4O3S/c1-29-13-21(27-16-29)34(32,33)30-12-20(18-5-3-2-4-6-18)22(14-30,15-31)28-11-17-7-9-19(10-8-17)23(24,25)26/h2-10,13,16,20,28,31H,11-12,14-15H2,1H3/t20-,22-/m1/s1
InChIKeyFQKCDKXISPTFKC-IFMALSPDSA-N
XLogP2.75
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-3-yl]methanol (CID 90406504) is [(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-3-yl]methanol is Cn1cnc(S(=O)(=O)N2C[C@H](c3ccccc3)[C@@](CO)(NCc3ccc(C(F)(F)F)cc3)C2)c1.
What is the InChIKey of [(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-3-yl]methanol?
The InChIKey is FQKCDKXISPTFKC-IFMALSPDSA-N. The full InChI is InChI=1S/C23H25F3N4O3S/c1-29-13-21(27-16-29)34(32,33)30-12-20(18-5-3-2-4-6-18)22(14-30,15-31)28-11-17-7-9-19(10-8-17)23(24,25)26/h2-10,13,16,20,28,31H,11-12,14-15H2,1H3/t20-,22-/m1/s1.
What are the key properties of [(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-3-yl]methanol?
[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-3-yl]methanol has a molecular weight of 494.54 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 90406504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).