(2S,4R)-N-[2-fluoro-6-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide

C27H29F6N3O4 — CID 118109790

IUPAC(2S,4R)-N-[2-fluoro-6-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESO=C(NC(=O)[C@@H]1C[C@@H](O)CN1)c1c(F)cccc1-c1ccc(OCC2CCN(CC(F)(F)C(F)(F)F)CC2)cc1
InChIInChI=1S/C27H29F6N3O4/c28-21-3-1-2-20(23(21)25(39)35-24(38)22-12-18(37)13-34-22)17-4-6-19(7-5-17)40-14-16-8-10-36(11-9-16)15-26(29,30)27(31,32)33/h1-7,16,18,22,34,37H,8-15H2,(H,35,38,39)/t18-,22+/m1/s1
InChIKeyCVANQPUJNFICRO-GCJKJVERSA-N
MW573.53 g/mol
LogP3.76
Rot. Bonds8

About (2S,4R)-N-[2-fluoro-6-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[2-fluoro-6-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 118109790) has the molecular formula C27H29F6N3O4 and a molecular weight of 573.53 g/mol. Its IUPAC name is (2S,4R)-N-[2-fluoro-6-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[2-fluoro-6-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID118109790
Molecular FormulaC27H29F6N3O4
Molecular Weight573.53 g/mol
Exact Mass573.21
IUPAC Name(2S,4R)-N-[2-fluoro-6-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESO=C(NC(=O)[C@@H]1C[C@@H](O)CN1)c1c(F)cccc1-c1ccc(OCC2CCN(CC(F)(F)C(F)(F)F)CC2)cc1
InChIInChI=1S/C27H29F6N3O4/c28-21-3-1-2-20(23(21)25(39)35-24(38)22-12-18(37)13-34-22)17-4-6-19(7-5-17)40-14-16-8-10-36(11-9-16)15-26(29,30)27(31,32)33/h1-7,16,18,22,34,37H,8-15H2,(H,35,38,39)/t18-,22+/m1/s1
InChIKeyCVANQPUJNFICRO-GCJKJVERSA-N
XLogP3.76
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.53
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S,4R)-N-[2-fluoro-6-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[2-fluoro-6-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[2-fluoro-6-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 118109790) is (2S,4R)-N-[2-fluoro-6-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[2-fluoro-6-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[2-fluoro-6-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide is O=C(NC(=O)[C@@H]1C[C@@H](O)CN1)c1c(F)cccc1-c1ccc(OCC2CCN(CC(F)(F)C(F)(F)F)CC2)cc1.
What is the InChIKey of (2S,4R)-N-[2-fluoro-6-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is CVANQPUJNFICRO-GCJKJVERSA-N. The full InChI is InChI=1S/C27H29F6N3O4/c28-21-3-1-2-20(23(21)25(39)35-24(38)22-12-18(37)13-34-22)17-4-6-19(7-5-17)40-14-16-8-10-36(11-9-16)15-26(29,30)27(31,32)33/h1-7,16,18,22,34,37H,8-15H2,(H,35,38,39)/t18-,22+/m1/s1.
What are the key properties of (2S,4R)-N-[2-fluoro-6-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-N-[2-fluoro-6-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 573.53 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[2-fluoro-6-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 118109790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).