(2S)-4-[2-fluoro-3-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-6-phenylbenzoyl]pyrrolidine-2-carboxamide

C27H29F6N3O3 — CID 118109780

IUPAC(2S)-4-[2-fluoro-3-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-6-phenylbenzoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CC(C(=O)c2c(-c3ccccc3)ccc(OCC3CCN(CC(F)(F)C(F)(F)F)CC3)c2F)CN1
InChIInChI=1S/C27H29F6N3O3/c28-23-21(39-14-16-8-10-36(11-9-16)15-26(29,30)27(31,32)33)7-6-19(17-4-2-1-3-5-17)22(23)24(37)18-12-20(25(34)38)35-13-18/h1-7,16,18,20,35H,8-15H2,(H2,34,38)/t18?,20-/m0/s1
InChIKeyLCVKKYDVRYIBSV-IJHRGXPZSA-N
MW557.54 g/mol
LogP4.43
Rot. Bonds9

About (2S)-4-[2-fluoro-3-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-6-phenylbenzoyl]pyrrolidine-2-carboxamide

(2S)-4-[2-fluoro-3-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-6-phenylbenzoyl]pyrrolidine-2-carboxamide (PubChem CID 118109780) has the molecular formula C27H29F6N3O3 and a molecular weight of 557.54 g/mol. Its IUPAC name is (2S)-4-[2-fluoro-3-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-6-phenylbenzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[2-fluoro-3-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-6-phenylbenzoyl]pyrrolidine-2-carboxamide
PubChem CID118109780
Molecular FormulaC27H29F6N3O3
Molecular Weight557.54 g/mol
Exact Mass557.21
IUPAC Name(2S)-4-[2-fluoro-3-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-6-phenylbenzoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CC(C(=O)c2c(-c3ccccc3)ccc(OCC3CCN(CC(F)(F)C(F)(F)F)CC3)c2F)CN1
InChIInChI=1S/C27H29F6N3O3/c28-23-21(39-14-16-8-10-36(11-9-16)15-26(29,30)27(31,32)33)7-6-19(17-4-2-1-3-5-17)22(23)24(37)18-12-20(25(34)38)35-13-18/h1-7,16,18,20,35H,8-15H2,(H2,34,38)/t18?,20-/m0/s1
InChIKeyLCVKKYDVRYIBSV-IJHRGXPZSA-N
XLogP4.43
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.54
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-fluoro-3-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-6-phenylbenzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-4-[2-fluoro-3-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-6-phenylbenzoyl]pyrrolidine-2-carboxamide (CID 118109780) is (2S)-4-[2-fluoro-3-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-6-phenylbenzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-4-[2-fluoro-3-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-6-phenylbenzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-4-[2-fluoro-3-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-6-phenylbenzoyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CC(C(=O)c2c(-c3ccccc3)ccc(OCC3CCN(CC(F)(F)C(F)(F)F)CC3)c2F)CN1.
What is the InChIKey of (2S)-4-[2-fluoro-3-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-6-phenylbenzoyl]pyrrolidine-2-carboxamide?
The InChIKey is LCVKKYDVRYIBSV-IJHRGXPZSA-N. The full InChI is InChI=1S/C27H29F6N3O3/c28-23-21(39-14-16-8-10-36(11-9-16)15-26(29,30)27(31,32)33)7-6-19(17-4-2-1-3-5-17)22(23)24(37)18-12-20(25(34)38)35-13-18/h1-7,16,18,20,35H,8-15H2,(H2,34,38)/t18?,20-/m0/s1.
What are the key properties of (2S)-4-[2-fluoro-3-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-6-phenylbenzoyl]pyrrolidine-2-carboxamide?
(2S)-4-[2-fluoro-3-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-6-phenylbenzoyl]pyrrolidine-2-carboxamide has a molecular weight of 557.54 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-fluoro-3-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-6-phenylbenzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118109780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).