(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(3-piperidin-4-ylphenyl)pyrrolidin-3-amine

C25H31N5O2S — CID 90404828

IUPAC(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(3-piperidin-4-ylphenyl)pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3cccc(C4CCNCC4)c3)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C25H31N5O2S/c1-29-17-25(27-18-29)33(31,32)30-15-23(20-6-3-2-4-7-20)24(16-30)28-22-9-5-8-21(14-22)19-10-12-26-13-11-19/h2-9,14,17-19,23-24,26,28H,10-13,15-16H2,1H3/t23-,24+/m1/s1
InChIKeyLGPCKPXYDBUVLL-RPWUZVMVSA-N
MW465.62 g/mol
LogP3.16
Rot. Bonds6

About (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(3-piperidin-4-ylphenyl)pyrrolidin-3-amine

(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(3-piperidin-4-ylphenyl)pyrrolidin-3-amine (PubChem CID 90404828) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(3-piperidin-4-ylphenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(3-piperidin-4-ylphenyl)pyrrolidin-3-amine
PubChem CID90404828
Molecular FormulaC25H31N5O2S
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC Name(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(3-piperidin-4-ylphenyl)pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3cccc(C4CCNCC4)c3)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C25H31N5O2S/c1-29-17-25(27-18-29)33(31,32)30-15-23(20-6-3-2-4-7-20)24(16-30)28-22-9-5-8-21(14-22)19-10-12-26-13-11-19/h2-9,14,17-19,23-24,26,28H,10-13,15-16H2,1H3/t23-,24+/m1/s1
InChIKeyLGPCKPXYDBUVLL-RPWUZVMVSA-N
XLogP3.16
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 53.16
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-N-(3-piperidin-4-ylphenyl)pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(3-piperidin-4-ylphenyl)pyrrolidin-3-amine (CID 90404828) is (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(3-piperidin-4-ylphenyl)pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(3-piperidin-4-ylphenyl)pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(3-piperidin-4-ylphenyl)pyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H](Nc3cccc(C4CCNCC4)c3)[C@@H](c3ccccc3)C2)c1.
What is the InChIKey of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(3-piperidin-4-ylphenyl)pyrrolidin-3-amine?
The InChIKey is LGPCKPXYDBUVLL-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-29-17-25(27-18-29)33(31,32)30-15-23(20-6-3-2-4-7-20)24(16-30)28-22-9-5-8-21(14-22)19-10-12-26-13-11-19/h2-9,14,17-19,23-24,26,28H,10-13,15-16H2,1H3/t23-,24+/m1/s1.
What are the key properties of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(3-piperidin-4-ylphenyl)pyrrolidin-3-amine?
(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(3-piperidin-4-ylphenyl)pyrrolidin-3-amine has a molecular weight of 465.62 g/mol, XLogP of 3.16, 6 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-N-(3-piperidin-4-ylphenyl)pyrrolidin-3-amine is sourced from PubChem (CID 90404828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).