5-chloro-N-[(2S)-1-oxo-1-[[2-oxo-2-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide

C29H26ClF3N6O5 — CID 69379616

IUPAC5-chloro-N-[(2S)-1-oxo-1-[[2-oxo-2-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide
SMILESO=C(N[C@@H](Cc1ccccn1)C(=O)NCC(=O)N1CCC(Oc2ccnc(C(F)(F)F)n2)CC1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C29H26ClF3N6O5/c30-18-4-5-22-17(13-18)14-23(44-22)27(42)37-21(15-19-3-1-2-9-34-19)26(41)36-16-25(40)39-11-7-20(8-12-39)43-24-6-10-35-28(38-24)29(31,32)33/h1-6,9-10,13-14,20-21H,7-8,11-12,15-16H2,(H,36,41)(H,37,42)/t21-/m0/s1
InChIKeyOZLGWXUQOXHZRJ-NRFANRHFSA-N
MW631.01 g/mol
LogP3.82
Rot. Bonds9

About 5-chloro-N-[(2S)-1-oxo-1-[[2-oxo-2-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide

5-chloro-N-[(2S)-1-oxo-1-[[2-oxo-2-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 69379616) has the molecular formula C29H26ClF3N6O5 and a molecular weight of 631.01 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-1-oxo-1-[[2-oxo-2-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-1-oxo-1-[[2-oxo-2-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide
PubChem CID69379616
Molecular FormulaC29H26ClF3N6O5
Molecular Weight631.01 g/mol
Exact Mass630.16
IUPAC Name5-chloro-N-[(2S)-1-oxo-1-[[2-oxo-2-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide
SMILESO=C(N[C@@H](Cc1ccccn1)C(=O)NCC(=O)N1CCC(Oc2ccnc(C(F)(F)F)n2)CC1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C29H26ClF3N6O5/c30-18-4-5-22-17(13-18)14-23(44-22)27(42)37-21(15-19-3-1-2-9-34-19)26(41)36-16-25(40)39-11-7-20(8-12-39)43-24-6-10-35-28(38-24)29(31,32)33/h1-6,9-10,13-14,20-21H,7-8,11-12,15-16H2,(H,36,41)(H,37,42)/t21-/m0/s1
InChIKeyOZLGWXUQOXHZRJ-NRFANRHFSA-N
XLogP3.82
TPSA139.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.01
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-1-oxo-1-[[2-oxo-2-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2S)-1-oxo-1-[[2-oxo-2-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide (CID 69379616) is 5-chloro-N-[(2S)-1-oxo-1-[[2-oxo-2-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S)-1-oxo-1-[[2-oxo-2-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S)-1-oxo-1-[[2-oxo-2-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide is O=C(N[C@@H](Cc1ccccn1)C(=O)NCC(=O)N1CCC(Oc2ccnc(C(F)(F)F)n2)CC1)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 5-chloro-N-[(2S)-1-oxo-1-[[2-oxo-2-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is OZLGWXUQOXHZRJ-NRFANRHFSA-N. The full InChI is InChI=1S/C29H26ClF3N6O5/c30-18-4-5-22-17(13-18)14-23(44-22)27(42)37-21(15-19-3-1-2-9-34-19)26(41)36-16-25(40)39-11-7-20(8-12-39)43-24-6-10-35-28(38-24)29(31,32)33/h1-6,9-10,13-14,20-21H,7-8,11-12,15-16H2,(H,36,41)(H,37,42)/t21-/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-1-oxo-1-[[2-oxo-2-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide?
5-chloro-N-[(2S)-1-oxo-1-[[2-oxo-2-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 631.01 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-1-oxo-1-[[2-oxo-2-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]amino]-3-pyridin-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 69379616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).