(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2R)-oxan-2-yl]-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine

C20H25F3N4O4S — CID 90405129

IUPAC(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2R)-oxan-2-yl]-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H]([C@H]3CCCCO3)[C@@H](Nc3cccc(OC(F)(F)F)c3)C2)c1
InChIInChI=1S/C20H25F3N4O4S/c1-26-12-19(24-13-26)32(28,29)27-10-16(18-7-2-3-8-30-18)17(11-27)25-14-5-4-6-15(9-14)31-20(21,22)23/h4-6,9,12-13,16-18,25H,2-3,7-8,10-11H2,1H3/t16-,17-,18+/m0/s1
InChIKeyRWQHGZWKMKDCLS-OKZBNKHCSA-N
MW474.51 g/mol
LogP2.99
Rot. Bonds6

About (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2R)-oxan-2-yl]-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine

(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2R)-oxan-2-yl]-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine (PubChem CID 90405129) has the molecular formula C20H25F3N4O4S and a molecular weight of 474.51 g/mol. Its IUPAC name is (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2R)-oxan-2-yl]-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2R)-oxan-2-yl]-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
PubChem CID90405129
Molecular FormulaC20H25F3N4O4S
Molecular Weight474.51 g/mol
Exact Mass474.15
IUPAC Name(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2R)-oxan-2-yl]-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H]([C@H]3CCCCO3)[C@@H](Nc3cccc(OC(F)(F)F)c3)C2)c1
InChIInChI=1S/C20H25F3N4O4S/c1-26-12-19(24-13-26)32(28,29)27-10-16(18-7-2-3-8-30-18)17(11-27)25-14-5-4-6-15(9-14)31-20(21,22)23/h4-6,9,12-13,16-18,25H,2-3,7-8,10-11H2,1H3/t16-,17-,18+/m0/s1
InChIKeyRWQHGZWKMKDCLS-OKZBNKHCSA-N
XLogP2.99
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2R)-oxan-2-yl]-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2R)-oxan-2-yl]-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine (CID 90405129) is (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2R)-oxan-2-yl]-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2R)-oxan-2-yl]-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2R)-oxan-2-yl]-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H]([C@H]3CCCCO3)[C@@H](Nc3cccc(OC(F)(F)F)c3)C2)c1.
What is the InChIKey of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2R)-oxan-2-yl]-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
The InChIKey is RWQHGZWKMKDCLS-OKZBNKHCSA-N. The full InChI is InChI=1S/C20H25F3N4O4S/c1-26-12-19(24-13-26)32(28,29)27-10-16(18-7-2-3-8-30-18)17(11-27)25-14-5-4-6-15(9-14)31-20(21,22)23/h4-6,9,12-13,16-18,25H,2-3,7-8,10-11H2,1H3/t16-,17-,18+/m0/s1.
What are the key properties of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2R)-oxan-2-yl]-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2R)-oxan-2-yl]-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine has a molecular weight of 474.51 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2R)-oxan-2-yl]-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 90405129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).