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

C26H25F7N2O6S — CID 118207920

IUPAC1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)N2CC[C@](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C26H25F7N2O6S/c27-19-5-7-20(8-6-19)42(40,41)23(11-14-35(15-23)22(38)34-12-9-16(10-13-34)21(36)37)17-1-3-18(4-2-17)24(39,25(28,29)30)26(31,32)33/h1-8,16,39H,9-15H2,(H,36,37)/t23-/m0/s1
InChIKeyTYQLYJDUYBCMDK-QHCPKHFHSA-N
MW626.55 g/mol
LogP4.43
Rot. Bonds5

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

1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid (PubChem CID 118207920) has the molecular formula C26H25F7N2O6S and a molecular weight of 626.55 g/mol. Its IUPAC name is 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid
PubChem CID118207920
Molecular FormulaC26H25F7N2O6S
Molecular Weight626.55 g/mol
Exact Mass626.13
IUPAC Name1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)N2CC[C@](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C26H25F7N2O6S/c27-19-5-7-20(8-6-19)42(40,41)23(11-14-35(15-23)22(38)34-12-9-16(10-13-34)21(36)37)17-1-3-18(4-2-17)24(39,25(28,29)30)26(31,32)33/h1-8,16,39H,9-15H2,(H,36,37)/t23-/m0/s1
InChIKeyTYQLYJDUYBCMDK-QHCPKHFHSA-N
XLogP4.43
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.55
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid (CID 118207920) is 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)N2CC[C@](c3ccc(C(O)(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-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is TYQLYJDUYBCMDK-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25F7N2O6S/c27-19-5-7-20(8-6-19)42(40,41)23(11-14-35(15-23)22(38)34-12-9-16(10-13-34)21(36)37)17-1-3-18(4-2-17)24(39,25(28,29)30)26(31,32)33/h1-8,16,39H,9-15H2,(H,36,37)/t23-/m0/s1.
What are the key properties of 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid?
1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 626.55 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118207920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).