[1-[(2R)-1-[(3-fluoro-4-methylphenyl)sulfonylmethyl]-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] N-(4-pyrrolidin-1-ylpiperidin-1-yl)carbamate

C32H42F2N4O4S — CID 71699736

IUPAC[1-[(2R)-1-[(3-fluoro-4-methylphenyl)sulfonylmethyl]-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] N-(4-pyrrolidin-1-ylpiperidin-1-yl)carbamate
SMILESCc1ccc(S(=O)(=O)CN2C(c3cccc(F)c3)CCC[C@@H]2C2(OC(=O)NN3CCC(N4CCCC4)CC3)CC2)cc1F
InChIInChI=1S/C32H42F2N4O4S/c1-23-10-11-27(21-28(23)34)43(40,41)22-38-29(24-6-4-7-25(33)20-24)8-5-9-30(38)32(14-15-32)42-31(39)35-37-18-12-26(13-19-37)36-16-2-3-17-36/h4,6-7,10-11,20-21,26,29-30H,2-3,5,8-9,12-19,22H2,1H3,(H,35,39)/t29?,30-/m1/s1
InChIKeyOQOYMWYXNGHLNU-BDCODIICSA-N
MW616.78 g/mol
LogP5.33
Rot. Bonds8

About [1-[(2R)-1-[(3-fluoro-4-methylphenyl)sulfonylmethyl]-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] N-(4-pyrrolidin-1-ylpiperidin-1-yl)carbamate

[1-[(2R)-1-[(3-fluoro-4-methylphenyl)sulfonylmethyl]-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] N-(4-pyrrolidin-1-ylpiperidin-1-yl)carbamate (PubChem CID 71699736) has the molecular formula C32H42F2N4O4S and a molecular weight of 616.78 g/mol. Its IUPAC name is [1-[(2R)-1-[(3-fluoro-4-methylphenyl)sulfonylmethyl]-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] N-(4-pyrrolidin-1-ylpiperidin-1-yl)carbamate.

Molecular Properties

Compound Name[1-[(2R)-1-[(3-fluoro-4-methylphenyl)sulfonylmethyl]-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] N-(4-pyrrolidin-1-ylpiperidin-1-yl)carbamate
PubChem CID71699736
Molecular FormulaC32H42F2N4O4S
Molecular Weight616.78 g/mol
Exact Mass616.29
IUPAC Name[1-[(2R)-1-[(3-fluoro-4-methylphenyl)sulfonylmethyl]-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] N-(4-pyrrolidin-1-ylpiperidin-1-yl)carbamate
SMILESCc1ccc(S(=O)(=O)CN2C(c3cccc(F)c3)CCC[C@@H]2C2(OC(=O)NN3CCC(N4CCCC4)CC3)CC2)cc1F
InChIInChI=1S/C32H42F2N4O4S/c1-23-10-11-27(21-28(23)34)43(40,41)22-38-29(24-6-4-7-25(33)20-24)8-5-9-30(38)32(14-15-32)42-31(39)35-37-18-12-26(13-19-37)36-16-2-3-17-36/h4,6-7,10-11,20-21,26,29-30H,2-3,5,8-9,12-19,22H2,1H3,(H,35,39)/t29?,30-/m1/s1
InChIKeyOQOYMWYXNGHLNU-BDCODIICSA-N
XLogP5.33
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.78
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[(2R)-1-[(3-fluoro-4-methylphenyl)sulfonylmethyl]-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] N-(4-pyrrolidin-1-ylpiperidin-1-yl)carbamate?
The IUPAC name of [1-[(2R)-1-[(3-fluoro-4-methylphenyl)sulfonylmethyl]-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] N-(4-pyrrolidin-1-ylpiperidin-1-yl)carbamate (CID 71699736) is [1-[(2R)-1-[(3-fluoro-4-methylphenyl)sulfonylmethyl]-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] N-(4-pyrrolidin-1-ylpiperidin-1-yl)carbamate.
What is the SMILES notation for [1-[(2R)-1-[(3-fluoro-4-methylphenyl)sulfonylmethyl]-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] N-(4-pyrrolidin-1-ylpiperidin-1-yl)carbamate?
The canonical SMILES for [1-[(2R)-1-[(3-fluoro-4-methylphenyl)sulfonylmethyl]-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] N-(4-pyrrolidin-1-ylpiperidin-1-yl)carbamate is Cc1ccc(S(=O)(=O)CN2C(c3cccc(F)c3)CCC[C@@H]2C2(OC(=O)NN3CCC(N4CCCC4)CC3)CC2)cc1F.
What is the InChIKey of [1-[(2R)-1-[(3-fluoro-4-methylphenyl)sulfonylmethyl]-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] N-(4-pyrrolidin-1-ylpiperidin-1-yl)carbamate?
The InChIKey is OQOYMWYXNGHLNU-BDCODIICSA-N. The full InChI is InChI=1S/C32H42F2N4O4S/c1-23-10-11-27(21-28(23)34)43(40,41)22-38-29(24-6-4-7-25(33)20-24)8-5-9-30(38)32(14-15-32)42-31(39)35-37-18-12-26(13-19-37)36-16-2-3-17-36/h4,6-7,10-11,20-21,26,29-30H,2-3,5,8-9,12-19,22H2,1H3,(H,35,39)/t29?,30-/m1/s1.
What are the key properties of [1-[(2R)-1-[(3-fluoro-4-methylphenyl)sulfonylmethyl]-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] N-(4-pyrrolidin-1-ylpiperidin-1-yl)carbamate?
[1-[(2R)-1-[(3-fluoro-4-methylphenyl)sulfonylmethyl]-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] N-(4-pyrrolidin-1-ylpiperidin-1-yl)carbamate has a molecular weight of 616.78 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R)-1-[(3-fluoro-4-methylphenyl)sulfonylmethyl]-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] N-(4-pyrrolidin-1-ylpiperidin-1-yl)carbamate is sourced from PubChem (CID 71699736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).