N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-[(4-cyanophenyl)methyl]benzamide

C26H28FN5O2 — CID 44560139

IUPACN-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-[(4-cyanophenyl)methyl]benzamide
SMILESCC(C)(CN(Cc1ccc(C#N)cc1)C(=O)c1ccccc1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C26H28FN5O2/c1-26(2,30-15-24(33)32-17-22(27)12-23(32)14-29)18-31(25(34)21-6-4-3-5-7-21)16-20-10-8-19(13-28)9-11-20/h3-11,22-23,30H,12,15-18H2,1-2H3/t22-,23-/m0/s1
InChIKeyGZBYUTVYJCEJQS-GOTSBHOMSA-N
MW461.54 g/mol
LogP3.03
Rot. Bonds8

About N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-[(4-cyanophenyl)methyl]benzamide

N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-[(4-cyanophenyl)methyl]benzamide (PubChem CID 44560139) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-[(4-cyanophenyl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-[(4-cyanophenyl)methyl]benzamide
PubChem CID44560139
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC NameN-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-[(4-cyanophenyl)methyl]benzamide
SMILESCC(C)(CN(Cc1ccc(C#N)cc1)C(=O)c1ccccc1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C26H28FN5O2/c1-26(2,30-15-24(33)32-17-22(27)12-23(32)14-29)18-31(25(34)21-6-4-3-5-7-21)16-20-10-8-19(13-28)9-11-20/h3-11,22-23,30H,12,15-18H2,1-2H3/t22-,23-/m0/s1
InChIKeyGZBYUTVYJCEJQS-GOTSBHOMSA-N
XLogP3.03
TPSA100.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-[(4-cyanophenyl)methyl]benzamide?
The IUPAC name of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-[(4-cyanophenyl)methyl]benzamide (CID 44560139) is N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-[(4-cyanophenyl)methyl]benzamide.
What is the SMILES notation for N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-[(4-cyanophenyl)methyl]benzamide?
The canonical SMILES for N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-[(4-cyanophenyl)methyl]benzamide is CC(C)(CN(Cc1ccc(C#N)cc1)C(=O)c1ccccc1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-[(4-cyanophenyl)methyl]benzamide?
The InChIKey is GZBYUTVYJCEJQS-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-26(2,30-15-24(33)32-17-22(27)12-23(32)14-29)18-31(25(34)21-6-4-3-5-7-21)16-20-10-8-19(13-28)9-11-20/h3-11,22-23,30H,12,15-18H2,1-2H3/t22-,23-/m0/s1.
What are the key properties of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-[(4-cyanophenyl)methyl]benzamide?
N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-[(4-cyanophenyl)methyl]benzamide has a molecular weight of 461.54 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-[(4-cyanophenyl)methyl]benzamide is sourced from PubChem (CID 44560139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).