1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid

C26H24F8N2O5S — CID 118217932

IUPAC1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C26H24F8N2O5S/c27-19-5-7-20(8-6-19)42(40,41)23(11-14-36(15-23)22(39)35-12-9-16(10-13-35)21(37)38)17-1-3-18(4-2-17)24(28,25(29,30)31)26(32,33)34/h1-8,16H,9-15H2,(H,37,38)/t23-/m0/s1
InChIKeyZJXNCGWVVZRDGK-QHCPKHFHSA-N
MW628.54 g/mol
LogP5.41
Rot. Bonds5

About 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid

1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid (PubChem CID 118217932) has the molecular formula C26H24F8N2O5S and a molecular weight of 628.54 g/mol. Its IUPAC name is 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid
PubChem CID118217932
Molecular FormulaC26H24F8N2O5S
Molecular Weight628.54 g/mol
Exact Mass628.13
IUPAC Name1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C26H24F8N2O5S/c27-19-5-7-20(8-6-19)42(40,41)23(11-14-36(15-23)22(39)35-12-9-16(10-13-35)21(37)38)17-1-3-18(4-2-17)24(28,25(29,30)31)26(32,33)34/h1-8,16H,9-15H2,(H,37,38)/t23-/m0/s1
InChIKeyZJXNCGWVVZRDGK-QHCPKHFHSA-N
XLogP5.41
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.54
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid (CID 118217932) is 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1.
What is the InChIKey of 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is ZJXNCGWVVZRDGK-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24F8N2O5S/c27-19-5-7-20(8-6-19)42(40,41)23(11-14-36(15-23)22(39)35-12-9-16(10-13-35)21(37)38)17-1-3-18(4-2-17)24(28,25(29,30)31)26(32,33)34/h1-8,16H,9-15H2,(H,37,38)/t23-/m0/s1.
What are the key properties of 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid?
1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 628.54 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118217932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).