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

C28H34F3N3O3 — CID 140861286

IUPAC(2S,4S)-4-fluoro-1-[2-fluoro-3-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-6-phenylbenzoyl]pyrrolidine-2-carboxamide
SMILESCC(C)(F)CN1CCC(COc2ccc(-c3ccccc3)c(C(=O)N3C[C@@H](F)C[C@H]3C(N)=O)c2F)CC1
InChIInChI=1S/C28H34F3N3O3/c1-28(2,31)17-33-12-10-18(11-13-33)16-37-23-9-8-21(19-6-4-3-5-7-19)24(25(23)30)27(36)34-15-20(29)14-22(34)26(32)35/h3-9,18,20,22H,10-17H2,1-2H3,(H2,32,35)/t20-,22-/m0/s1
InChIKeyYXJOGRMWUAUOJA-UNMCSNQZSA-N
MW517.59 g/mol
LogP4.37
Rot. Bonds8

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

(2S,4S)-4-fluoro-1-[2-fluoro-3-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-6-phenylbenzoyl]pyrrolidine-2-carboxamide (PubChem CID 140861286) has the molecular formula C28H34F3N3O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[2-fluoro-3-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-6-phenylbenzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-[2-fluoro-3-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-6-phenylbenzoyl]pyrrolidine-2-carboxamide
PubChem CID140861286
Molecular FormulaC28H34F3N3O3
Molecular Weight517.59 g/mol
Exact Mass517.26
IUPAC Name(2S,4S)-4-fluoro-1-[2-fluoro-3-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-6-phenylbenzoyl]pyrrolidine-2-carboxamide
SMILESCC(C)(F)CN1CCC(COc2ccc(-c3ccccc3)c(C(=O)N3C[C@@H](F)C[C@H]3C(N)=O)c2F)CC1
InChIInChI=1S/C28H34F3N3O3/c1-28(2,31)17-33-12-10-18(11-13-33)16-37-23-9-8-21(19-6-4-3-5-7-19)24(25(23)30)27(36)34-15-20(29)14-22(34)26(32)35/h3-9,18,20,22H,10-17H2,1-2H3,(H2,32,35)/t20-,22-/m0/s1
InChIKeyYXJOGRMWUAUOJA-UNMCSNQZSA-N
XLogP4.37
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[2-fluoro-3-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-6-phenylbenzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-fluoro-1-[2-fluoro-3-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-6-phenylbenzoyl]pyrrolidine-2-carboxamide (CID 140861286) is (2S,4S)-4-fluoro-1-[2-fluoro-3-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-6-phenylbenzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-fluoro-1-[2-fluoro-3-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-6-phenylbenzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-fluoro-1-[2-fluoro-3-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-6-phenylbenzoyl]pyrrolidine-2-carboxamide is CC(C)(F)CN1CCC(COc2ccc(-c3ccccc3)c(C(=O)N3C[C@@H](F)C[C@H]3C(N)=O)c2F)CC1.
What is the InChIKey of (2S,4S)-4-fluoro-1-[2-fluoro-3-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-6-phenylbenzoyl]pyrrolidine-2-carboxamide?
The InChIKey is YXJOGRMWUAUOJA-UNMCSNQZSA-N. The full InChI is InChI=1S/C28H34F3N3O3/c1-28(2,31)17-33-12-10-18(11-13-33)16-37-23-9-8-21(19-6-4-3-5-7-19)24(25(23)30)27(36)34-15-20(29)14-22(34)26(32)35/h3-9,18,20,22H,10-17H2,1-2H3,(H2,32,35)/t20-,22-/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-1-[2-fluoro-3-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-6-phenylbenzoyl]pyrrolidine-2-carboxamide?
(2S,4S)-4-fluoro-1-[2-fluoro-3-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-6-phenylbenzoyl]pyrrolidine-2-carboxamide has a molecular weight of 517.59 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-[2-fluoro-3-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-6-phenylbenzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 140861286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).